Showing Compound Card for 3-ethyl-1-methyl-1H-pyrrole (CDB005664)

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Record Information
Version1.0
Created at2020-04-27 16:43:21 UTC
Updated at2021-01-04 18:49:05 UTC
CannabisDB IDCDB005664
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-ethyl-1-methyl-1H-pyrrole
Description3-Ethyl-1-methyl-1H-pyrrole or 1-Methyl-3-ethyl-1H-pyrrole is an alkylpyrrole. More formally, 3-Ethyl-1-methyl-1H-pyrrole belongs to the class of organic compounds known as N-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. Pyrrole is a five-member aromatic heterocycle which consists of four carbon atoms and one nitrogen atom. 3-Ethyl-1-methyl-1H-pyrrole is one of several structural isomers of ethylmethylpyrrole which is substituted by one ethyl and one methyl groups at different positions of the pyrrole ring. 3-Ethyl-1-methyl-1H-pyrrole is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H11N
Average Molecular Weight109.17
Monoisotopic Molecular Weight109.0891
IUPAC Name3-ethyl-1-methyl-1H-pyrrole
Traditional Name3-ethyl-1-methylpyrrole
CAS Registry NumberNot Available
SMILES
CCC1=CN(C)C=C1
InChI Identifier
InChI=1S/C7H11N/c1-3-7-4-5-8(2)6-7/h4-6H,3H2,1-2H3
InChI KeyZLQZKKYPEFVWNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentN-methylpyrroles
Alternative Parents
Substituents
  • N-methylpyrrole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen 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
logP2.36ALOGPS
logP2.23ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.36 m³·mol⁻¹ChemAxon
Polarizability13.34 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 ID10572141
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21828691
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available