methyl 2-acetamido-3-methyl-5-nitrobenzoate

• ChemBase ID: 76667
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: [N+](=O)(c1cc(c(c(c1)C(=O)OC)NC(=O)C)C)[O-]
• Canonical SMILES: COC(=O)c1cc(cc(c1NC(=O)C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c1-6-4-8(13(16)17)5-9(11(15)18-3)10(6)12-7(2)14/h4-5H,1-3H3,(H,12,14)
• InChIKey: CTRBXYMUCRFWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-3-methyl-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-acetamido-3-methyl-5-nitrobenzoate
• Synonyms: Methyl 2-(acetylamino)-3-methyl-5-nitrobenzoate; Methyl 2-acetamido-3-methyl-5-nitrobenzoate

Database IDs

• MDL Number: MFCD03990486
• PubChem SID: 162041571
• PubChem CID: 4035855

CALCULATED PROPERTIES

• Acid pKa: 12.155634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3178387
• LogD (pH = 7.4): 2.3178315
• Log P: 2.3178387
• Molar Refractivity: 65.3122 cm^3
• Polarizability: 23.395382 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant