N-(5-bromo-2-chloropyridin-3-yl)benzamide

• ChemBase ID: 86792
• Molecular Formular: C12H8BrClN2O
• Molecular Mass: 311.56172
• Monoisotopic Mass: 309.95085257
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)c1ccccc1
• Canonical SMILES: Brc1cnc(c(c1)NC(=O)c1ccccc1)Cl
• InChI: InChI=1S/C12H8BrClN2O/c13-9-6-10(11(14)15-7-9)16-12(17)8-4-2-1-3-5-8/h1-7H,(H,16,17)
• InChIKey: WBQBLWRKXJVLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-chloropyridin-3-yl)benzamide
• IUPAC Traditional name: N-(5-bromo-2-chloropyridin-3-yl)benzamide
• Synonyms: N1-(5-bromo-2-chloro-3-pyridyl)benzamide

Database IDs

• MDL Number: MFCD00833215
• PubChem SID: 162073908
• PubChem CID: 2800268

CALCULATED PROPERTIES

• Polarizability: 26.840004 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.3607235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4403756
• LogD (pH = 7.4): 3.4359412
• Log P: 3.4404328
• Molar Refractivity: 72.9235 cm^3