2-(2-bromoacetamido)-N-methylbenzamide

• ChemBase ID: 32308
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: c1(c(NC(=O)CBr)cccc1)C(=O)NC
• Canonical SMILES: BrCC(=O)Nc1ccccc1C(=O)NC
• InChI: InChI=1S/C10H11BrN2O2/c1-12-10(15)7-4-2-3-5-8(7)13-9(14)6-11/h2-5H,6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: RCBDMVZLSOHACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoacetamido)-N-methylbenzamide
• IUPAC Traditional name: 2-(2-bromoacetamido)-N-methylbenzamide
• Synonyms: 2-[(2-Bromoacetyl)amino]-N-methylbenzamide

Database IDs

• MDL Number: MFCD12026589
• PubChem SID: 160995615
• PubChem CID: 46736637

CALCULATED PROPERTIES

• Acid pKa: 12.274302
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6581115
• LogD (pH = 7.4): 1.6581061
• Log P: 1.6581116
• Molar Refractivity: 62.6328 cm^3
• Polarizability: 22.716085 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