2-acetamido-3-methyl-5-nitrobenzoic acid

• ChemBase ID: 76670
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1cc(c(c(c1)C)NC(=O)C)C(=O)O)[O-]
• Canonical SMILES: CC(=O)Nc1c(C)cc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-5-3-7(12(16)17)4-8(10(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)
• InChIKey: BNXDVUXLIGVUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 2-acetamido-3-methyl-5-nitrobenzoic acid
• Synonyms: 2-(Acetylamino)-3-methyl-5-nitrobenzoic acid; 2-Acetamido-3-methyl-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD03990485
• PubChem SID: 162041574
• PubChem CID: 4026732

CALCULATED PROPERTIES

• Acid pKa: 3.1744356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32932562
• LogD (pH = 7.4): -1.4778876
• Log P: 1.9719447
• Molar Refractivity: 60.5431 cm^3
• Polarizability: 21.345707 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant