Showing Compound Card for 6-Ethyl-2-methyl-pyrrole (CDB005358)

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Record Information
Version1.0
Created at2020-04-27 16:12:40 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB005358
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name6-Ethyl-2-methyl-pyrrole
Description6-Ethyl-2-methyl-pyrrole is an alkylpyrrole. These are organic heterocyclic compounds containing an alkylated pyrrole. Pyrrole is a five-membered aromatic heterocycle which consists of four carbon atoms and one nitrogen atom. 6-Ethyl-2-methyl-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. 6-Ethyl-2-methyl-pyrrole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H11N
Average Molecular Weight121.18
Monoisotopic Molecular Weight121.0891
IUPAC Name2-ethyl-6-methylpyridine
Traditional Namepyridine, 2-ethyl-6-methyl-
CAS Registry Number1122-69-6
SMILES
CCC1=CC=CC(C)=N1
InChI Identifier
InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3
InChI KeySFSXNVBMAODLGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • 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
logP2.3ALOGPS
logP1.72ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)6.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.71 m³·mol⁻¹ChemAxon
Polarizability14.48 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, Positivesplash10-00di-0900000000-b43761255f34b8ee097c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-3080c82f820987c018762016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-5e522a2fe1e92e303ea62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-bcfcdff43f2193859f532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-71211106356456cdef852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufu-9300000000-71d2eaed2ff8a1fdf7092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-86d9f65a9f54a7f1c8b62021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9300000000-75fc74f630a87f11b7bd2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-0e6788ce94c405be5ea42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-300e5678301fe5e998c42021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-9600000000-60dac6b873e6e0c83b762021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2044c6d40b50a12834582021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0302389
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004397
KNApSAcK IDNot Available
Chemspider ID13649
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