3-(3-nitrobenzamido)benzoic acid

• ChemBase ID: 56165
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: c1c(cccc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(=O)O
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10N2O5/c17-13(9-3-2-6-12(8-9)16(20)21)15-11-5-1-4-10(7-11)14(18)19/h1-8H,(H,15,17)(H,18,19)
• InChIKey: WDZJWBKUKXGVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrobenzamido)benzoic acid
• IUPAC Traditional name: 3-(3-nitrobenzamido)benzoic acid
• Synonyms: 3-[(3-Nitrobenzoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00413328
• PubChem SID: 162060928
• PubChem CID: 3615804

CALCULATED PROPERTIES

• Acid pKa: 3.9185348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0748626
• LogD (pH = 7.4): -0.54121935
• Log P: 2.6626978
• Molar Refractivity: 76.1724 cm^3
• Polarizability: 27.209953 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