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

• ChemBase ID: 238858
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: n1c2c(cc(cc2)O)cc(c1)CC#N
• Canonical SMILES: N#CCc1cnc2c(c1)cc(cc2)O
• InChI: InChI=1S/C11H8N2O/c12-4-3-8-5-9-6-10(14)1-2-11(9)13-7-8/h1-2,5-7,14H,3H2
• InChIKey: INCVSOVKFNMENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18417002
• PubChem SID: 164294768
• PubChem CID: 71756248

CALCULATED PROPERTIES

• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.714481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4943271
• LogD (pH = 7.4): 1.5204401
• Log P: 1.5230323
• Molar Refractivity: 52.2471 cm^3
• Polarizability: 21.079973 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%