N-(5-bromo-2-chloropyridin-3-yl)-4-chlorobenzamide

• ChemBase ID: 86793
• Molecular Formular: C12H7BrCl2N2O
• Molecular Mass: 346.00678
• Monoisotopic Mass: 343.91188021
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cc(Br)cnc1Cl
• InChI: InChI=1S/C12H7BrCl2N2O/c13-8-5-10(11(15)16-6-8)17-12(18)7-1-3-9(14)4-2-7/h1-6H,(H,17,18)
• InChIKey: RYGXHLFLXXUSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-chloropyridin-3-yl)-4-chlorobenzamide
• IUPAC Traditional name: N-(5-bromo-2-chloropyridin-3-yl)-4-chlorobenzamide
• Synonyms: N1-(5-bromo-2-chloro-3-pyridyl)-4-chlorobenzamide

Database IDs

• MDL Number: MFCD00833216
• PubChem SID: 162073909
• PubChem CID: 2800271

CALCULATED PROPERTIES

• Acid pKa: 9.319566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0444145
• LogD (pH = 7.4): 4.039542
• Log P: 4.0444775
• Molar Refractivity: 77.7283 cm^3
• Polarizability: 28.808395 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true