2-bromo-N-(2-methoxy-5-nitrophenyl)acetamide

• ChemBase ID: 32237
• Molecular Formular: C9H9BrN2O4
• Molecular Mass: 289.08276
• Monoisotopic Mass: 287.97456878
• SMILES: [N+](=O)(c1cc(NC(=O)CBr)c(cc1)OC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NC(=O)CBr)c(cc1)OC
• InChI: InChI=1S/C9H9BrN2O4/c1-16-8-3-2-6(12(14)15)4-7(8)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: JTMDQMVSNLXDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-methoxy-5-nitrophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2-methoxy-5-nitrophenyl)acetamide
• Synonyms: 2-Bromo-N-(2-methoxy-5-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD02974399
• PubChem SID: 160995544
• PubChem CID: 3416405

CALCULATED PROPERTIES

• Acid pKa: 11.790414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.716108
• LogD (pH = 7.4): 1.7160914
• Log P: 1.7161082
• Molar Refractivity: 62.4456 cm^3
• Polarizability: 22.618225 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false