Showing Compound Card for Hexanenitrile 3(pyrrolidinylmethylene) (CDB005730)

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Record Information
Version1.0
Created at2020-04-27 16:50:00 UTC
Updated at2021-01-04 18:49:11 UTC
CannabisDB IDCDB005730
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexanenitrile 3(pyrrolidinylmethylene)
Description3-(1-Pyrrolidinylmethylene)-hexanenitrile or 3-(Pyrrolizinomethylene)hexanenitrile belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. 3-(1-Pyrrolidinylmethylene)-hexanitrile is a constituent of marijuana (cannabis) smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H18N2
Average Molecular Weight178.28
Monoisotopic Molecular Weight178.147
IUPAC Name(3E)-3-[(pyrrolidin-1-yl)methylidene]hexanenitrile
Traditional Name(3E)-3-(pyrrolidin-1-ylmethylidene)hexanenitrile
CAS Registry NumberNot Available
SMILES
CCC\C(CC#N)=C/N1CCCC1
InChI Identifier
InChI=1S/C11H18N2/c1-2-5-11(6-7-12)10-13-8-3-4-9-13/h10H,2-6,8-9H2,1H3/b11-10+
InChI KeyWJMIAOSQLFBBDJ-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Allylamine
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Enamine
  • Organic nitrogen compound
  • Cyanide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP2.87ALOGPS
logP1.8ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area27.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.62 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 ID4522707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5372441
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available