ethyl (2E)-2-cyanopent-2-enoate

• ChemBase ID: 813482
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C(=O)(OCC)/C(=C/CC)/C#N
• Canonical SMILES: CCOC(=O)/C(=C/CC)/C#N
• InChI: InChI=1S/C8H11NO2/c1-3-5-7(6-9)8(10)11-4-2/h5H,3-4H2,1-2H3/b7-5+
• InChIKey: HECULCWTVRHVGP-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyanopent-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyanopent-2-enoate
• Synonyms: (E)-ETHYL 2-CYANO-3-ETHOXYACRYLATE

Database IDs

• CAS Number: 42466-67-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9120449
• LogD (pH = 7.4): 1.9120449
• Log P: 1.9120449
• Molar Refractivity: 42.1372 cm^3
• Polarizability: 15.847053 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%