5-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 41345
• Molecular Formular: C12H7ClN2O
• Molecular Mass: 230.64978
• Monoisotopic Mass: 230.02469053
• SMILES: c1(c(=O)[nH]cc(c1)c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cc(c[nH]c1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2O/c13-11-3-1-8(2-4-11)10-5-9(6-14)12(16)15-7-10/h1-5,7H,(H,15,16)
• InChIKey: ZZPSWSVVNQNXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(4-chlorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-(4-Chlorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• CAS Number: 35982-98-0
• MDL Number: MFCD00231524
• PubChem SID: 162046108
• PubChem CID: 2763910

CALCULATED PROPERTIES

• Acid pKa: 7.383877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9436729
• LogD (pH = 7.4): 1.6880763
• Log P: 1.9486638
• Molar Refractivity: 62.2807 cm^3
• Polarizability: 23.160784 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 284 °C; 281-284°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%