Showing Compound Card for N-Formylnornicotine (CDB005651)

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Record Information
Version1.0
Created at2020-04-27 16:42:03 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005651
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Formylnornicotine
DescriptionN-Formylnornicotine or 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde is a formylated derivative of nornicotine in which the formyl functional group is substituted on the nitrogen of pyrrolidine ring. N-Formylnornicotine belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. N-Formylnornicotine is a pale yellow to brown oil to low-melting solid. Nornicotine is an alkaloid found in various plants such as Nicotiana and tobacco. N-Formylnornicotine is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H12N2O
Average Molecular Weight176.22
Monoisotopic Molecular Weight176.095
IUPAC Name2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
Traditional Name2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
CAS Registry Number3000-81-5
SMILES
O=CN1CCCC1C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2
InChI KeyGQLSEYOOXBRDFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Carboxylic acid derivative
  • Azacycle
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen 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
logP0.55ALOGPS
logP0.34ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.44 m³·mol⁻¹ChemAxon
Polarizability18.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-004i-0900000000-775198b6e3c4083a45be2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-004i-0900000000-8232312cd81e1fa4cb832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-004i-0900000000-fb0fb81c89e933018cd52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0059-1900000000-6a7d029a21365bfc30be2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-001i-3900000000-4526d88a709d1f7d0f6b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-001i-6900000000-6332a13dc388a053c6db2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-001i-9700000000-c166f709823b476c42f32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-001i-9500000000-72594d353aab794603832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 19V, positivesplash10-001i-9200000000-30f24f42f0dbdff7da7a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-0a59-0900000000-7139e6b398b38150d62f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-00di-9000000000-d40a06c18426e1855c5a2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-001i-0900000000-1d325ea5c08eae9635442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0a4i-0900000000-d80510d294c74e5fabc02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 8V, positivesplash10-0a4i-0900000000-8d6d3de7fc4c92baad342020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-0a59-0900000000-c49cb527d90ee36ddc182020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-00lr-0900000000-2bf47ad73225c49298b52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-00lr-1900000000-bcd4e942f104f9fb89812020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-0gec-6900000000-ce682c858899a98de3052020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 12V, positivesplash10-001i-0900000000-5e235a889c23f33f34672020-07-22View Spectrum
NMRNot Available
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available