2-bromo-N-methylpropanamide

• ChemBase ID: 57529
• Molecular Formular: C4H8BrNO
• Molecular Mass: 166.01642
• Monoisotopic Mass: 164.97892588
• SMILES: C(=O)(NC)C(Br)C
• Canonical SMILES: CNC(=O)C(Br)C
• InChI: InChI=1S/C4H8BrNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
• InChIKey: ALSQAGFRBPHNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methylpropanamide
• IUPAC Traditional name: 2-bromo-N-methylpropanamide
• Synonyms: 2-Bromo-N-methylpropanamide

Database IDs

• MDL Number: MFCD13248679
• PubChem SID: 162062292
• PubChem CID: 14870196

CALCULATED PROPERTIES

• Acid pKa: 13.14385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48499104
• LogD (pH = 7.4): 0.48499036
• Log P: 0.48499104
• Molar Refractivity: 31.5932 cm^3
• Polarizability: 12.23894 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false