3-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]benzonitrile

• ChemBase ID: 285532
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: N1(C(=O)CCc2c1cccc2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C17H14N2O/c18-11-13-4-3-5-14(10-13)12-19-16-7-2-1-6-15(16)8-9-17(19)20/h1-7,10H,8-9,12H2
• InChIKey: OFJZIOSGKCGPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 3-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]benzonitrile
• Synonyms: 3-[(2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09937466
• PubChem SID: 180671063
• PubChem CID: 24698615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9612541
• LogD (pH = 7.4): 2.9612541
• Log P: 2.9612541
• Molar Refractivity: 77.636 cm^3
• Polarizability: 29.58753 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.563

Product Information

• Purity: 95%