3-bromopropanamide

• ChemBase ID: 180146
• Molecular Formular: C3H6BrNO
• Molecular Mass: 151.98984
• Monoisotopic Mass: 150.96327582
• SMILES: C(=O)(CCBr)N
• Canonical SMILES: NC(=O)CCBr
• InChI: InChI=1S/C3H6BrNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)
• InChIKey: DBIVLAVBOICUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopropanamide
• IUPAC Traditional name: 3-bromopropanamide
• Synonyms: 3-Bromopropionamide

Database IDs

• CAS Number: 6320-96-3
• PubChem SID: 164236056
• PubChem CID: 233589

CALCULATED PROPERTIES

• Acid pKa: 14.392296
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.07043655
• LogD (pH = 7.4): -0.07043648
• Log P: -0.07043652
• Molar Refractivity: 26.902 cm^3
• Polarizability: 10.465102 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true