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

• ChemBase ID: 286845
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: O=c1[nH]cc(cc1C#N)Br
• Canonical SMILES: Brc1cc(C#N)c(=O)[nH]c1
• InChI: InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
• InChIKey: SWTLLSLCDHXNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Bromo-3-cyano-2(1H)-pyridinone

Database IDs

• CAS Number: 405224-22-8
• MDL Number: MFCD07363806
• PubChem SID: 180672376
• PubChem CID: 7204870

CALCULATED PROPERTIES

• Acid pKa: 6.2553144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4403554
• LogD (pH = 7.4): -0.25920922
• Log P: 0.5020249
• Molar Refractivity: 40.6331 cm^3
• Polarizability: 14.589173 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%