2-bromo-N-(2-methyl-3-nitrophenyl)acetamide

• ChemBase ID: 32238
• Molecular Formular: C9H9BrN2O3
• Molecular Mass: 273.08336
• Monoisotopic Mass: 271.97965416
• SMILES: [N+](=O)(c1c(c(NC(=O)CBr)ccc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)NC(=O)CBr
• InChI: InChI=1S/C9H9BrN2O3/c1-6-7(11-9(13)5-10)3-2-4-8(6)12(14)15/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: OSDJCSTWUQWVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-methyl-3-nitrophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(2-methyl-3-nitrophenyl)acetamide
• Synonyms: 2-Bromo-N-(2-methyl-3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD12026526
• PubChem SID: 160995545
• PubChem CID: 46736583

CALCULATED PROPERTIES

• Acid pKa: 13.219729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3872008
• LogD (pH = 7.4): 2.3872
• Log P: 2.3872008
• Molar Refractivity: 61.0236 cm^3
• Polarizability: 21.780207 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false