3-acetamido-4-methyl-2-nitrobenzoic acid

• ChemBase ID: 67859
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: C(=O)(c1c(c(c(cc1)C)NC(=O)C)[N+](=O)[O-])O
• Canonical SMILES: CC(=O)Nc1c(C)ccc(c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H10N2O5/c1-5-3-4-7(10(14)15)9(12(16)17)8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)
• InChIKey: TXVWKWQKCFPEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-methyl-2-nitrobenzoic acid
• IUPAC Traditional name: 3-acetamido-4-methyl-2-nitrobenzoic acid
• Synonyms: 3-Acetamido-4-methyl-2-nitrobenzoic acid

Database IDs

• CAS Number: 7356-52-7
• MDL Number: MFCD00755098
• PubChem SID: 162033594
• PubChem CID: 243433

CALCULATED PROPERTIES

• Acid pKa: 1.7516985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0023484
• LogD (pH = 7.4): -2.204296
• Log P: 1.3219447
• Molar Refractivity: 59.5389 cm^3
• Polarizability: 21.350195 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%