2-(quinolin-8-yl)benzonitrile

• ChemBase ID: 548029
• Molecular Formular: C16H10N2
• Molecular Mass: 230.264
• Monoisotopic Mass: 230.08439833
• SMILES: c1(c2ncccc2ccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1cccc2c1nccc2
• InChI: InChI=1S/C16H10N2/c17-11-13-5-1-2-8-14(13)15-9-3-6-12-7-4-10-18-16(12)15/h1-10H
• InChIKey: YNJPFDSEFHQWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-yl)benzonitrile
• IUPAC Traditional name: 2-(quinolin-8-yl)benzonitrile
• Synonyms: 2-quinolin-8-ylbenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6241567
• LogD (pH = 7.4): 3.6340938
• Log P: 3.634222
• Molar Refractivity: 70.8371 cm^3
• Polarizability: 29.964132 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -4.01
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1