ethyl (2E)-2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate

• ChemBase ID: 262498
• Molecular Formular: C12H11IN2O2
• Molecular Mass: 342.13241
• Monoisotopic Mass: 341.9865256
• SMILES: C(=C\Nc1ccc(I)cc1)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/Nc1ccc(cc1)I)/C#N
• InChI: InChI=1S/C12H11IN2O2/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: RDUQQNNXNJINGT-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate
• Synonyms: ethyl (2E)-2-cyano-3-[(4-iodophenyl)amino]prop-2-enoate

Database IDs

• MDL Number: MFCD00649342
• PubChem SID: 164318408
• PubChem CID: 6013301

CALCULATED PROPERTIES

• Acid pKa: 12.476379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8536751
• LogD (pH = 7.4): 2.8536718
• Log P: 2.8536751
• Molar Refractivity: 75.1934 cm^3
• Polarizability: 28.080769 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.102

Product Information

• Purity: 95%