ethyl (2E)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate

• ChemBase ID: 261473
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: C(=C\Nc1ccc(Br)cc1)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccc(cc1)Br)/C#N
• InChI: InChI=1S/C12H11BrN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+
• InChIKey: CERDTJDPHMXSTI-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
• Synonyms: ethyl (2E)-3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate

Database IDs

• MDL Number: MFCD07310401
• PubChem SID: 164317383
• PubChem CID: 5412185

CALCULATED PROPERTIES

• Acid pKa: 12.467506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6934834
• LogD (pH = 7.4): 2.6934798
• Log P: 2.6934834
• Molar Refractivity: 69.4537 cm^3
• Polarizability: 25.733149 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.842

Product Information

• Purity: 95%