(2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide

• ChemBase ID: 163016
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1cc(ccc1NC(=O)/C=C/OCC)Br
• Canonical SMILES: CCO/C=C/C(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO2/c1-2-15-8-7-11(14)13-10-5-3-9(12)4-6-10/h3-8H,2H2,1H3,(H,13,14)/b8-7+
• InChIKey: VIIWJXDWZVDVTN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide
• IUPAC Traditional name: (2E)-N-(4-bromophenyl)-3-ethoxyprop-2-enamide
• Synonyms: (2E)-N-(4-Bromophenyl)-3-(ethyloxy)-2-propenamide; (2E)-N-(4-Bromophenyl)-3-ethoxy-2-propenamide

Database IDs

• CAS Number: 327058-51-5
• PubChem SID: 162257151
• PubChem CID: 10635707

CALCULATED PROPERTIES

• Acid pKa: 14.188703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6152246
• LogD (pH = 7.4): 2.6152246
• Log P: 2.6152246
• Molar Refractivity: 64.669 cm^3
• Polarizability: 23.988852 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone
• Apperance: Light Yellow Crystals