2-bromo-N-(3-acetamidophenyl)acetamide

• ChemBase ID: 32336
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)CBr
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C10H11BrN2O2/c1-7(14)12-8-3-2-4-9(5-8)13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: ZBPWICCAYZSXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-acetamidophenyl)acetamide
• Synonyms: N-[3-(Acetylamino)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD02974403
• PubChem SID: 160995643
• PubChem CID: 3416410

CALCULATED PROPERTIES

• Acid pKa: 13.330812
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1715056
• LogD (pH = 7.4): 1.1715051
• Log P: 1.1715056
• Molar Refractivity: 63.5207 cm^3
• Polarizability: 22.900778 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false