N-(2H-1,3-benzodioxol-5-yl)-2-bromo-2-phenylacetamide

• ChemBase ID: 84197
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: N(c1cc2c(cc1)OCO2)C(=O)C(c1ccccc1)Br
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H12BrNO3/c16-14(10-4-2-1-3-5-10)15(18)17-11-6-7-12-13(8-11)20-9-19-12/h1-8,14H,9H2,(H,17,18)
• InChIKey: PECMYRCEBXUXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-bromo-2-phenylacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-bromo-2-phenylacetamide
• Synonyms: N1-(1,3-benzodioxol-5-yl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124750
• PubChem SID: 162071313
• PubChem CID: 2781631

CALCULATED PROPERTIES

• Acid pKa: 13.352907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.493458
• LogD (pH = 7.4): 3.4934576
• Log P: 3.493458
• Molar Refractivity: 78.7825 cm^3
• Polarizability: 29.987263 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true