(2E)-N-(2-bromophenyl)but-2-enamide

• ChemBase ID: 310716
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N(C(=O)/C=C/C)c1c(Br)cccc1
• Canonical SMILES: C/C=C/C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C10H10BrNO/c1-2-5-10(13)12-9-7-4-3-6-8(9)11/h2-7H,1H3,(H,12,13)/b5-2+
• InChIKey: HPUOLTWVVYKUBT-GORDUTHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-bromophenyl)but-2-enamide
• IUPAC Traditional name: (2E)-N-(2-bromophenyl)but-2-enamide
• Synonyms: (2E)-N-(2-bromophenyl)but-2-enamide

Database IDs

• CAS Number: 102804-44-4
• MDL Number: MFCD00583900

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1226368
• LogD (pH = 7.4): 3.1226363
• Log P: 3.1226368
• Molar Refractivity: 58.865 cm^3
• Polarizability: 21.420582 Å^3
• Polar Surface Area: 29.1 Å^2