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

• ChemBase ID: 114936
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: [nH]1c(=O)c(ccc1c1c(C)cccc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C13H10N2O/c1-9-4-2-3-5-11(9)12-7-6-10(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)
• InChIKey: SIPBDSVLTVRGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16069793
• PubChem SID: 162099711
• PubChem CID: 45496295

CALCULATED PROPERTIES

• Acid pKa: 7.042604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6291888
• LogD (pH = 7.4): 1.22481
• Log P: 1.6400465
• Molar Refractivity: 63.8232 cm^3
• Polarizability: 23.049149 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.28

Product Information

• Purity: 95+%