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

• ChemBase ID: 84112
• Molecular Formular: C13H9ClN2O4
• Molecular Mass: 292.67456
• Monoisotopic Mass: 292.02508446
• SMILES: [N+](=O)(c1c(ccc(c1)NC(=O)c1c(cccc1)O)Cl)[O-]
• Canonical SMILES: O=C(c1ccccc1O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN2O4/c14-10-6-5-8(7-11(10)16(19)20)15-13(18)9-3-1-2-4-12(9)17/h1-7,17H,(H,15,18)
• InChIKey: WIOATIZNIWMZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124250
• PubChem SID: 162071228
• PubChem CID: 2781466

CALCULATED PROPERTIES

• Acid pKa: 7.9035096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3038995
• LogD (pH = 7.4): 3.1881456
• Log P: 3.3055942
• Molar Refractivity: 75.7019 cm^3
• Polarizability: 27.402374 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true