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

• ChemBase ID: 114996
• Molecular Formular: C12H7BrN2O
• Molecular Mass: 275.10078
• Monoisotopic Mass: 273.97417485
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(Br)ccc1)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1cccc(c1)Br
• InChI: InChI=1S/C12H7BrN2O/c13-10-3-1-2-8(6-10)11-5-4-9(7-14)12(16)15-11/h1-6H,(H,15,16)
• InChIKey: MSPOLTHQIOGHCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10043234
• PubChem SID: 162099803
• PubChem CID: 24281548

CALCULATED PROPERTIES

• Acid pKa: 7.04151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.884493
• LogD (pH = 7.4): 1.4796065
• Log P: 1.8953776
• Molar Refractivity: 66.4048 cm^3
• Polarizability: 24.08389 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.819

Product Information

• Purity: 95+%