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

• ChemBase ID: 238859
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: n1c2c(cc(cc2)OC)cc(c1)CC#N
• Canonical SMILES: N#CCc1cnc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C12H10N2O/c1-15-11-2-3-12-10(7-11)6-9(4-5-13)8-14-12/h2-3,6-8H,4H2,1H3
• InChIKey: CIRROQMNLZXYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391991
• PubChem SID: 164294769
• PubChem CID: 71756249

CALCULATED PROPERTIES

• Acid pKa: 13.089416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6414489
• LogD (pH = 7.4): 1.6685671
• Log P: 1.6689264
• Molar Refractivity: 56.7294 cm^3
• Polarizability: 23.000372 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%