2-methylquinoline-4-carbonitrile

• ChemBase ID: 72200
• Molecular Formular: C11H8N2
• Molecular Mass: 168.19462
• Monoisotopic Mass: 168.06874827
• SMILES: n1c2c(c(C#N)cc1C)cccc2
• Canonical SMILES: N#Cc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C11H8N2/c1-8-6-9(7-12)10-4-2-3-5-11(10)13-8/h2-6H,1H3
• InChIKey: BQAMFFZNQIMHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-4-carbonitrile
• IUPAC Traditional name: 2-methylquinoline-4-carbonitrile
• Synonyms: 2-Methylquinoline-4-carbonitrile; 2-METHYL-4-QUINOLINECARBONITRILE

Database IDs

• CAS Number: 29196-15-4
• PubChem SID: 162104053
• PubChem CID: 657495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1183543
• LogD (pH = 7.4): 2.1183667
• Log P: 2.1183667
• Molar Refractivity: 50.2924 cm^3
• Polarizability: 20.612125 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%