1-(4-bromophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 90609
• Molecular Formular: C12H7BrN2O
• Molecular Mass: 275.10078
• Monoisotopic Mass: 273.97417485
• SMILES: n1(c2ccc(cc2)Br)cccc(c1=O)C#N
• Canonical SMILES: N#Cc1cccn(c1=O)c1ccc(cc1)Br
• InChI: InChI=1S/C12H7BrN2O/c13-10-3-5-11(6-4-10)15-7-1-2-9(8-14)12(15)16/h1-7H
• InChIKey: ZSGIAEGBKSAEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-(4-bromophenyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-(4-Bromophenyl)-1,2-dihydro-2-oxopyridine-3-carbonitrile; 1-(4-Bromophenyl)-3-cyano-1,2-dihydro-2-oxopyridine 97%; 1-(4-Bromophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 929000-84-0
• MDL Number: MFCD09258784
• PubChem SID: 162077399
• PubChem CID: 26967404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4791076
• LogD (pH = 7.4): 2.4791076
• Log P: 2.4791076
• Molar Refractivity: 65.396 cm^3
• Polarizability: 24.006355 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%