3-(isoquinolin-5-yl)benzonitrile

• ChemBase ID: 717033
• Molecular Formular: C16H10N2
• Molecular Mass: 230.264
• Monoisotopic Mass: 230.08439833
• SMILES: c1(c2cc(C#N)ccc2)c2c(cncc2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1cccc2c1ccnc2
• InChI: InChI=1S/C16H10N2/c17-10-12-3-1-4-13(9-12)15-6-2-5-14-11-18-8-7-16(14)15/h1-9,11H
• InChIKey: DCXDIWMFYWFPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-5-yl)benzonitrile
• IUPAC Traditional name: 3-(isoquinolin-5-yl)benzonitrile
• Synonyms: 3-isoquinolin-5-ylbenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1632488
• LogD (pH = 7.4): 3.2471595
• Log P: 3.2483716
• Molar Refractivity: 71.2091 cm^3
• Polarizability: 29.949432 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: 3.14
• LOG S: -3.83
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1