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

• ChemBase ID: 114937
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(Cl)ccc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C12H7ClN2O/c13-10-3-1-2-8(6-10)11-5-4-9(7-14)12(16)15-11/h1-6H,(H,15,16)
• InChIKey: CEXONEQUNDRHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12218261
• PubChem SID: 162100094
• PubChem CID: 11776049

CALCULATED PROPERTIES

• Acid pKa: 7.040207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7197529
• LogD (pH = 7.4): 1.3142614
• Log P: 1.7306697
• Molar Refractivity: 63.5868 cm^3
• Polarizability: 23.161345 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.613

Product Information

• Purity: 95+%