ethyl 2-cyano-2-cyclohexylideneacetate

• ChemBase ID: 165017
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C1CCCCC1=C(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(=C1CCCCC1)C#N
• InChI: InChI=1S/C11H15NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h2-7H2,1H3
• InChIKey: PZAJJZJKRVXKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-cyclohexylideneacetate
• IUPAC Traditional name: ethyl 2-cyano-2-cyclohexylideneacetate
• Synonyms: Ethyl Cyanocyclohexylideneacetate; NSC 10726; 2-Cyano-2-cyclohexylideneacetic Acid Ethyl Ester

Database IDs

• CAS Number: 6802-76-2
• PubChem SID: 162259150
• PubChem CID: 81256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5808177
• LogD (pH = 7.4): 2.5808177
• Log P: 2.5808177
• Molar Refractivity: 53.819 cm^3
• Polarizability: 20.63378 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - C962600

Used in the preparation of Gabapentin analogue.