| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:35:05 UTC |
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| Updated at | 2021-01-04 20:37:46 UTC |
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| CannabisDB ID | CDB005583 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 1-azaindan2-one |
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| Description | 1-Azaindan-3-one, also known as 3-Indolinone or 1,2-dihydro-(2H)-indol-3-one, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of a pyrrolidine ring fused to benzene to form 2,3-dihydroindole. An indolinone has an oxo group at position 3. 3-Indolinone is an essentially neutral compound. 1-azaindan-3-one is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-Hydroxyindole | MeSH |
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| Chemical Formula | C8H7NO |
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| Average Molecular Weight | 133.15 |
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| Monoisotopic Molecular Weight | 133.0528 |
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| IUPAC Name | 2,3-dihydro-1H-indol-3-one |
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| Traditional Name | indolin-3-one |
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| CAS Registry Number | 3260-61-5 |
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| SMILES | O=C1CNC2=CC=CC=C12 |
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| InChI Identifier | InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2 |
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| InChI Key | LIRDJALZRPAZOR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Indoles and derivatives |
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| Sub Class | Indolines |
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| Direct Parent | Indolines |
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| Alternative Parents | |
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| Substituents | - Dihydroindole
- Aryl alkyl ketone
- Aryl ketone
- Secondary aliphatic/aromatic amine
- Benzenoid
- Vinylogous amide
- Ketone
- Secondary amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| Spectra |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 1-azaindan2-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | View Spectrum |
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| NMR | Not Available |
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| Pathways |
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| Pathways | Not Available |
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| Protein Targets |
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| Enzymes | Not Available |
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| Transporters | Not Available |
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| Metal Bindings | Not Available |
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| Receptors | Not Available |
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| Transcriptional Factors | Not Available |
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| Concentrations Data |
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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 201156 |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 230915 |
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| PDB ID | Not Available |
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| ChEBI ID | 51628 |
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| References |
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| General References | Not Available |
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