ethyl 2-cyano-2-[(1E)-cyclopentylidene]acetate

• ChemBase ID: 254338
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=C1CCCC1)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(=C1CCCC1)C#N
• InChI: InChI=1S/C10H13NO2/c1-2-13-10(12)9(7-11)8-5-3-4-6-8/h2-6H2,1H3
• InChIKey: QBQXZJJXLYXGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[(1E)-cyclopentylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[(1E)-cyclopentylidene]acetate
• Synonyms: ethyl cyano(cyclopentylidene)acetate

Database IDs

• CAS Number: 5407-83-0
• MDL Number: MFCD00019318
• PubChem SID: 164310248
• PubChem CID: 223257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.136249
• LogD (pH = 7.4): 2.136249
• Log P: 2.136249
• Molar Refractivity: 49.218 cm^3
• Polarizability: 18.7974 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.291

Product Information

• Purity: 95%; 98%