methyl 2-acetamido-3-nitrobenzoate

• ChemBase ID: 84609
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1cccc(c1NC(=O)C)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O5/c1-6(13)11-9-7(10(14)17-2)4-3-5-8(9)12(15)16/h3-5H,1-2H3,(H,11,13)
• InChIKey: PHFRWNCHBPVTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-acetamido-3-nitrobenzoate
• Synonyms: methyl 2-(acetylamino)-3-nitrobenzoate; Methyl 2-acetaMido-3-nitrobenzoate

Database IDs

• CAS Number: 95067-27-9
• MDL Number: MFCD00157613
• PubChem SID: 162071725
• PubChem CID: 2782278

CALCULATED PROPERTIES

• Acid pKa: 10.365756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8044118
• LogD (pH = 7.4): 1.803971
• Log P: 1.8044174
• Molar Refractivity: 59.2668 cm^3
• Polarizability: 21.650822 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%