ethyl 2-cyano-2-(1-cyanocyclopentyl)acetate

• ChemBase ID: 250529
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(C(=O)OCC)(C1(C#N)CCCC1)C#N
• Canonical SMILES: CCOC(=O)C(C1(CCCC1)C#N)C#N
• InChI: InChI=1S/C11H14N2O2/c1-2-15-10(14)9(7-12)11(8-13)5-3-4-6-11/h9H,2-6H2,1H3
• InChIKey: OBABJTYJPFDGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-(1-cyanocyclopentyl)acetate
• IUPAC Traditional name: ethyl 2-cyano-2-(1-cyanocyclopentyl)acetate
• Synonyms: ethyl cyano(1-cyanocyclopentyl)acetate

Database IDs

• CAS Number: 62953-74-6
• MDL Number: MFCD07352293
• PubChem SID: 164306439
• PubChem CID: 16226777

CALCULATED PROPERTIES

• Acid pKa: 6.1184306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3867424
• LogD (pH = 7.4): 0.2630642
• Log P: 1.4792076
• Molar Refractivity: 53.7803 cm^3
• Polarizability: 20.753895 Å^3
• Polar Surface Area: 73.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%