ethyl 3-cyanoprop-2-enoate

• ChemBase ID: 279012
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: N#C/C=C/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/C#N
• InChI: InChI=1S/C6H7NO2/c1-2-9-6(8)4-3-5-7/h3-4H,2H2,1H3
• InChIKey: AMQZZSZCLSVKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl 3-cyanoprop-2-enoate
• Synonyms: ethyl 3-cyanoprop-2-enoate

Database IDs

• MDL Number: MFCD03428510
• PubChem SID: 164334922
• PubChem CID: 6106169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91973656
• LogD (pH = 7.4): 0.91973656
• Log P: 0.91973656
• Molar Refractivity: 33.104 cm^3
• Polarizability: 12.186206 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%