6-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 114995
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H10N2O/c1-9-2-4-10(5-3-9)12-7-6-11(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)
• InChIKey: DEKBJBAVSQJONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(4-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD07809290
• PubChem SID: 162100288
• PubChem CID: 10242215

CALCULATED PROPERTIES

• Acid pKa: 7.050171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6293734
• LogD (pH = 7.4): 1.2285049
• Log P: 1.6400465
• Molar Refractivity: 63.8232 cm^3
• Polarizability: 23.048485 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.282

Product Information

• Purity: 95+%