Showing Compound Card for 3-Methylcinnoline (CDB005544)

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Record Information
Version1.0
Created at2020-04-27 16:31:11 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005544
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methylcinnoline
Description3-Methylcinnoline also known as 3-methyl-1,2-diazanaphthalene, belongs to the class of organic compounds known as cinnolines. Cinnolines are aromatic heterocyclic compounds containing a cinnoline ring which consists of a benzene ring fused to a pyridazine forming benzopyridazine. Pyridazine is a six-membered ring with two adjacent nitrogen atoms. 3-Methylcinnoline is a methylated derivative of Cinnoline and one of several structural isomers of methylcinnoline which is substituted by a methyl group at different positions. Methylcinnolines are found in marijuana smoke. 3-Methylcinnoline is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.18
Monoisotopic Molecular Weight144.0687
IUPAC Name3-methylcinnoline
Traditional Name3-methylcinnoline
CAS Registry Number17372-78-0
SMILES
CC1=CC2=CC=CC=C2N=N1
InChI Identifier
InChI=1S/C9H8N2/c1-7-6-8-4-2-3-5-9(8)11-10-7/h2-6H,1H3
InChI KeyCEYRROMZZGLFSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnolines. These are organic aromatic compounds containing a benzene fused to a pyridazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentCinnolines
Alternative Parents
Substituents
  • Cinnoline
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.45ALOGPS
logP1.28ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)3.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.43 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings2ChemAxon
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 ID500376
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound575522
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available