Showing Compound Card for N-Ethylimidazole (CDB005635)

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Record Information
Version1.0
Created at2020-04-27 16:40:24 UTC
Updated at2021-01-04 18:49:01 UTC
CannabisDB IDCDB005635
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Ethylimidazole
DescriptionN-Ethylimidazole or 1-Ethylimidazole is an ethylated derivative of imidazole. It belongs to the class of organic compounds known as N-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Imidazole is a five-member aromatic heterocycle which consists of two nitrogen atoms and three carbon atoms. 1-Ethylimidazole is also classified as an alkylimidazole. 1-Ethylimidazole is one of several structural isomers of ethylimidazole wherein the ethyl group is substituted at different positions (the 1, 2 and 3 positions) of the imidazole ring. It exists as a light-yellow transparent liquid. Ethylimidazoles are found in marijuana smoke ( Ref:DOI ). 1-Ethylimidazole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC5H8N2
Average Molecular Weight96.13
Monoisotopic Molecular Weight96.0687
IUPAC Name1-ethyl-1H-imidazole
Traditional Name1H-imidazole, 1-ethyl-
CAS Registry Number7098-07-9
SMILES
CCN1C=CN=C1
InChI Identifier
InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
InChI KeyIWDFHWZHHOSSGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • 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
logP0.64ALOGPS
logP0.44ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)6.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.66 m³·mol⁻¹ChemAxon
Polarizability10.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ID73573
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81540
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available