2-(2-acetylphenyl)pyridine-4-carbonitrile

• ChemBase ID: 516263
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1(c2nccc(C#N)c2)c(C(=O)C)cccc1
• Canonical SMILES: N#Cc1ccnc(c1)c1ccccc1C(=O)C
• InChI: InChI=1S/C14H10N2O/c1-10(17)12-4-2-3-5-13(12)14-8-11(9-15)6-7-16-14/h2-8H,1H3
• InChIKey: RZUNOKFGNPSCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetylphenyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(2-acetylphenyl)pyridine-4-carbonitrile
• Synonyms: 2-(2-acetylphenyl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.725033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.202392
• LogD (pH = 7.4): 2.2023928
• Log P: 2.2023928
• Molar Refractivity: 64.7897 cm^3
• Polarizability: 25.986862 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.69
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2