2-acetamido-4-nitrobenzoic acid

• ChemBase ID: 106857
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: CC(=O)Nc1cc(ccc1C(=O)O)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c1-5(12)10-8-4-6(11(15)16)2-3-7(8)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
• InChIKey: OAYHLMVCNPUEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-nitrobenzoic acid
• IUPAC Traditional name: 2-acetamido-4-nitrobenzoic acid
• Synonyms: 2-ACETAMINO-4-NITROBENZOIC ACID

Database IDs

• CAS Number: 951-97-3
• EC Number: 213-458-3
• PubChem SID: 162088790
• PubChem CID: 70373

CALCULATED PROPERTIES

• Acid pKa: 3.0984085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9135834
• LogD (pH = 7.4): -2.0031533
• Log P: 1.4585233
• Molar Refractivity: 55.5019 cm^3
• Polarizability: 19.6049 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201660

MP Biomedicals Rare Chemical collection