Showing Compound Card for 5,6-Dihydrocyclopenta[b]pyridin-7-one (CDB006000)

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Record Information
Version1.0
Created at2020-04-27 17:18:58 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB006000
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5,6-Dihydrocyclopenta[b]pyridin-7-one
Description5,6-Dihydrocyclopenta[b]pyridin-7-one 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. 5,6-Dihydrocyclopenta[b]pyridin-7-one is a moderately basic compound (based on its pKa). 5,6-Dihydrocyclopenta[b]pyridin-7-one 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 FormulaC8H7NO
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.0528
IUPAC Name5H,6H,7H-cyclopenta[b]pyridin-7-one
Traditional Name5H,6H-cyclopenta[b]pyridin-7-one
CAS Registry Number31170-78-2
SMILES
O=C1CCC2=C1N=CC=C2
InChI Identifier
InChI=1S/C8H7NO/c10-7-4-3-6-2-1-5-9-8(6)7/h1-2,5H,3-4H2
InChI KeyZULJQRMXUOTWBU-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP0.7ALOGPS
logP1ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)14.71ChemAxon
pKa (Strongest Basic)2.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.2 m³·mol⁻¹ChemAxon
Polarizability13.6 ųChemAxon
Number of Rings2ChemAxon
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 ID9215915
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11040745
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available