2-(4-nitrobenzamido)benzoic acid

• ChemBase ID: 56166
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: c1ccc(c(c1)NC(=O)c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H10N2O5/c17-13(9-5-7-10(8-6-9)16(20)21)15-12-4-2-1-3-11(12)14(18)19/h1-8H,(H,15,17)(H,18,19)
• InChIKey: PHYYRWFTRXRAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6345-04-6
• MDL Number: MFCD00024713
• PubChem SID: 162060929
• PubChem CID: 242639

CALCULATED PROPERTIES

• Acid pKa: 3.551394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3704842
• LogD (pH = 7.4): -0.04671166
• Log P: 3.3126976
• Molar Refractivity: 76.1724 cm^3
• Polarizability: 27.21203 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false