2-(2-acetylphenyl)-6-methylpyridine-3-carbonitrile

• ChemBase ID: 585163
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1(c2c(C(=O)C)cccc2)nc(ccc1C#N)C
• Canonical SMILES: N#Cc1ccc(nc1c1ccccc1C(=O)C)C
• InChI: InChI=1S/C15H12N2O/c1-10-7-8-12(9-16)15(17-10)14-6-4-3-5-13(14)11(2)18/h3-8H,1-2H3
• InChIKey: OXBRRQVZYLENRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetylphenyl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-(2-acetylphenyl)-6-methylpyridine-3-carbonitrile
• Synonyms: 2-(2-acetylphenyl)-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.678011
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3337426
• LogD (pH = 7.4): 2.3337626
• Log P: 2.333763
• Molar Refractivity: 69.3812 cm^3
• Polarizability: 27.757914 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: 2.37
• LOG S: -3.21
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2