Showing Compound Card for 3-acetyl-1-methylpyrrole (CDB006047)

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Record Information
Version1.0
Created at2020-04-27 17:24:02 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006047
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-acetyl-1-methylpyrrole
Description3-Acetyl-1-methylpyrrole belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-1-methylpyrrole is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Acetyl-1-methylpyrrole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H9NO
Average Molecular Weight123.16
Monoisotopic Molecular Weight123.0684
IUPAC Name1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
Traditional Name1-(1-methylpyrrol-3-yl)ethanone
CAS Registry Number932-62-7
SMILES
CN1C=CC(=C1)C(C)=O
InChI Identifier
InChI=1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
InChI KeySZYIVZGXCXFXDN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Substituted pyrrole
  • N-methylpyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.68ALOGPS
logP0.83ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.94ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.12 m³·mol⁻¹ChemAxon
Polarizability13.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID456264
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound523057
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available