N-[2-(bromomethyl)-5-nitrophenyl]acetamide

• ChemBase ID: 806470
• Molecular Formular: C9H9BrN2O3
• Molecular Mass: 273.08336
• Monoisotopic Mass: 271.97965416
• SMILES: CC(=O)Nc1c(ccc(c1)[N+](=O)[O-])CBr
• Canonical SMILES: BrCc1ccc(cc1NC(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9BrN2O3/c1-6(13)11-9-4-8(12(14)15)3-2-7(9)5-10/h2-4H,5H2,1H3,(H,11,13)
• InChIKey: YDWDVJVLNIFXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(bromomethyl)-5-nitrophenyl]acetamide
• IUPAC Traditional name: N-[2-(bromomethyl)-5-nitrophenyl]acetamide
• Synonyms: N-(2-(BROMOMETHYL)-5-NITROPHENYL)ACETAMIDE

Database IDs

• CAS Number: 651733-07-2

CALCULATED PROPERTIES

• Acid pKa: 13.122413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9236777
• LogD (pH = 7.4): 1.923677
• Log P: 1.9236777
• Molar Refractivity: 60.0919 cm^3
• Polarizability: 21.840317 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%