5-bromo-N-(4-chloro-3-nitrophenyl)-2-hydroxybenzamide

• ChemBase ID: 84126
• Molecular Formular: C13H8BrClN2O4
• Molecular Mass: 371.57062
• Monoisotopic Mass: 369.93559643
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)c1c(ccc(c1)Br)O)Cl)[O-]
• Canonical SMILES: Brc1ccc(c(c1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])Cl)O
• InChI: InChI=1S/C13H8BrClN2O4/c14-7-1-4-12(18)9(5-7)13(19)16-8-2-3-10(15)11(6-8)17(20)21/h1-6,18H,(H,16,19)
• InChIKey: KLYRIESLLBGPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(4-chloro-3-nitrophenyl)-2-hydroxybenzamide
• IUPAC Traditional name: 5-bromo-N-(4-chloro-3-nitrophenyl)-2-hydroxybenzamide
• Synonyms: N1-(4-chloro-3-nitrophenyl)-5-bromo-2-hydroxybenzamide

Database IDs

• MDL Number: MFCD00124349
• PubChem SID: 162071242
• PubChem CID: 608100

CALCULATED PROPERTIES

• Acid pKa: 7.478043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.069843
• LogD (pH = 7.4): 3.8129594
• Log P: 4.074347
• Molar Refractivity: 83.3247 cm^3
• Polarizability: 30.367064 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true