6-(5-bromothiophen-2-yl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 114999
• Molecular Formular: C10H5BrN2OS
• Molecular Mass: 281.1285
• Monoisotopic Mass: 279.93059579
• SMILES: c1(c(=O)[nH]c(c2sc(cc2)Br)cc1)C#N
• Canonical SMILES: Brc1ccc(s1)c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C10H5BrN2OS/c11-9-4-3-8(15-9)7-2-1-6(5-12)10(14)13-7/h1-4H,(H,13,14)
• InChIKey: ZXLSXWVLEXEQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromothiophen-2-yl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(5-bromothiophen-2-yl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(5-bromo-2-thienyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD12214348
• PubChem SID: 162099846
• PubChem CID: 39041555

CALCULATED PROPERTIES

• Acid pKa: 6.849371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9574596
• LogD (pH = 7.4): 1.4636735
• Log P: 1.9742551
• Molar Refractivity: 62.4546 cm^3
• Polarizability: 22.929619 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.66

Product Information

• Purity: 95+%