ethyl 1-cyanocyclopent-3-ene-1-carboxylate

• ChemBase ID: 248257
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C1(C(=O)OCC)(C#N)CC=CC1
• Canonical SMILES: CCOC(=O)C1(CC=CC1)C#N
• InChI: InChI=1S/C9H11NO2/c1-2-12-8(11)9(7-10)5-3-4-6-9/h3-4H,2,5-6H2,1H3
• InChIKey: RDIIJCALQSVZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyanocyclopent-3-ene-1-carboxylate
• IUPAC Traditional name: ethyl 1-cyanocyclopent-3-ene-1-carboxylate
• Synonyms: ethyl 1-cyanocyclopent-3-ene-1-carboxylate

Database IDs

• MDL Number: MFCD21950308
• PubChem SID: 164304167
• PubChem CID: 11171165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3920239
• LogD (pH = 7.4): 1.3920239
• Log P: 1.3920239
• Molar Refractivity: 45.0767 cm^3
• Polarizability: 16.96296 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%