2-(6-methylquinolin-3-yl)acetonitrile

• ChemBase ID: 238870
• Molecular Formular: C12H10N2
• Molecular Mass: 182.2212
• Monoisotopic Mass: 182.08439833
• SMILES: n1c2c(cc(cc2)C)cc(c1)CC#N
• Canonical SMILES: N#CCc1cnc2c(c1)cc(cc2)C
• InChI: InChI=1S/C12H10N2/c1-9-2-3-12-11(6-9)7-10(4-5-13)8-14-12/h2-3,6-8H,4H2,1H3
• InChIKey: MONRYNBSZOUXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methylquinolin-3-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methylquinolin-3-yl)acetonitrile
• Synonyms: 2-(6-methylquinolin-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD22391997
• PubChem SID: 164294780
• PubChem CID: 71756252

CALCULATED PROPERTIES

• Acid pKa: 13.090812
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.310222
• LogD (pH = 7.4): 2.3396282
• Log P: 2.340019
• Molar Refractivity: 55.3074 cm^3
• Polarizability: 22.29318 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.95

Product Information

• Purity: 95%