5-bromo-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 51463
• Molecular Formular: C12H7BrN2O
• Molecular Mass: 275.10078
• Monoisotopic Mass: 273.97417485
• SMILES: [nH]1c(c(cc(c1=O)C#N)Br)c1ccccc1
• Canonical SMILES: N#Cc1cc(Br)c([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C12H7BrN2O/c13-10-6-9(7-14)12(16)15-11(10)8-4-2-1-3-5-8/h1-6H,(H,15,16)
• InChIKey: IQIKVPXRHSWWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
• Synonyms: 5-Bromo-2-oxo-6-phenyl-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD16622785
• PubChem SID: 162056226
• PubChem CID: 51072008

CALCULATED PROPERTIES

• Acid pKa: 5.7974544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6469197
• LogD (pH = 7.4): 0.9322685
• Log P: 1.7999295
• Molar Refractivity: 66.3162 cm^3
• Polarizability: 24.010952 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282 °C; 280-282°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%