2-(2-chloro-4-nitrobenzamido)benzoic acid

• ChemBase ID: 233536
• Molecular Formular: C14H9ClN2O5
• Molecular Mass: 320.68466
• Monoisotopic Mass: 320.01999908
• SMILES: [N+](=O)(c1cc(c(C(=O)Nc2c(C(=O)O)cccc2)cc1)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(cc1Cl)[N+](=O)[O-])Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H9ClN2O5/c15-11-7-8(17(21)22)5-6-9(11)13(18)16-12-4-2-1-3-10(12)14(19)20/h1-7H,(H,16,18)(H,19,20)
• InChIKey: YQGZWGXOIUIYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-nitrobenzamido)benzoic acid
• IUPAC Traditional name: 2-(2-chloro-4-nitrobenzamido)benzoic acid
• Synonyms: 2-[(2-chloro-4-nitrobenzoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01004865
• PubChem SID: 164289446
• PubChem CID: 870697

CALCULATED PROPERTIES

• Acid pKa: 3.5511575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9743018
• LogD (pH = 7.4): 0.55722314
• Log P: 3.9167423
• Molar Refractivity: 80.9772 cm^3
• Polarizability: 29.177029 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%