ethyl (2E)-2-cyano-3-(pyridin-4-yl)prop-2-enoate

• ChemBase ID: 42616
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: C(=C(\C(=O)OCC)/C#N)/c1ccncc1
• Canonical SMILES: CCOC(=O)/C(=C/c1ccncc1)/C#N
• InChI: InChI=1S/C11H10N2O2/c1-2-15-11(14)10(8-12)7-9-3-5-13-6-4-9/h3-7H,2H2,1H3/b10-7+
• InChIKey: XLQQQEHSYHZOLQ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(pyridin-4-yl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(pyridin-4-yl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(4-pyridinyl)acrylate

Database IDs

• CAS Number: 123293-73-2
• MDL Number: MFCD00175069
• PubChem SID: 162047379
• PubChem CID: 5921043

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4127232
• LogD (pH = 7.4): 1.4655795
• Log P: 1.4663078
• Molar Refractivity: 55.4743 cm^3
• Polarizability: 20.92296 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%