2-acetamido-5-nitrobenzoic acid

• ChemBase ID: 87004
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: [N+](=O)(c1ccc(c(c1)C(=O)O)NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c1-5(12)10-8-3-2-6(11(15)16)4-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
• InChIKey: QKTQWLSLKHKTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-5-nitrobenzoic acid
• IUPAC Traditional name: 2-acetamido-5-nitrobenzoic acid
• Synonyms: 2-(Acetylamino)-5-nitrobenzoic acid

Database IDs

• CAS Number: 3558-18-7
• MDL Number: MFCD00204175
• PubChem SID: 162074120
• PubChem CID: 276881

CALCULATED PROPERTIES

• Acid pKa: 3.1678598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84890217
• LogD (pH = 7.4): -1.9924037
• Log P: 1.4585233
• Molar Refractivity: 55.5019 cm^3
• Polarizability: 19.60425 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%