2-bromo-N-(4-bromophenyl)propanamide

• ChemBase ID: 78622
• Molecular Formular: C9H9Br2NO
• Molecular Mass: 306.98186
• Monoisotopic Mass: 304.90508791
• SMILES: N(c1ccc(cc1)Br)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(cc1)Br
• InChI: InChI=1S/C9H9Br2NO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)
• InChIKey: FJXNJUQSLIKVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-bromophenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-bromophenyl)propanamide
• Synonyms: 2-Bromo-N-(4-bromophenyl)propanamide

Database IDs

• MDL Number: MFCD00466095
• PubChem SID: 162043385
• PubChem CID: 532260

CALCULATED PROPERTIES

• Acid pKa: 13.488655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2713122
• LogD (pH = 7.4): 3.2713118
• Log P: 3.2713122
• Molar Refractivity: 60.7744 cm^3
• Polarizability: 22.812738 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true