4-(4-nitrobenzamido)benzoic acid

• ChemBase ID: 56164
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: c1c(ccc(c1)[N+](=O)[O-])C(=O)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H10N2O5/c17-13(9-3-7-12(8-4-9)16(20)21)15-11-5-1-10(2-6-11)14(18)19/h1-8H,(H,15,17)(H,18,19)
• InChIKey: NJLQPAFIERANQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00419151
• PubChem SID: 162060927
• PubChem CID: 459008

CALCULATED PROPERTIES

• Acid pKa: 4.1537538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3001506
• LogD (pH = 7.4): -0.40169832
• Log P: 2.6626978
• Molar Refractivity: 76.1724 cm^3
• Polarizability: 27.210194 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