2-(pyrimidin-2-yl)benzonitrile

• ChemBase ID: 633835
• Molecular Formular: C11H7N3
• Molecular Mass: 181.19338
• Monoisotopic Mass: 181.06399724
• SMILES: c1(c2c(C#N)cccc2)ncccn1
• Canonical SMILES: N#Cc1ccccc1c1ncccn1
• InChI: InChI=1S/C11H7N3/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-7H
• InChIKey: KDSRYDVQFIIVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2516742
• LogD (pH = 7.4): 2.2516756
• Log P: 2.2516756
• Molar Refractivity: 63.855 cm^3
• Polarizability: 20.666824 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -1.84
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1