ethyl 1-cyanocyclobutane-1-carboxylate

• ChemBase ID: 274441
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C1(C(=O)OCC)(C#N)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)C#N
• InChI: InChI=1S/C8H11NO2/c1-2-11-7(10)8(6-9)4-3-5-8/h2-5H2,1H3
• InChIKey: VPAQDMAYKQBDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-cyanocyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-cyanocyclobutane-1-carboxylate
• Synonyms: ethyl 1-cyanocyclobutane-1-carboxylate; 1-Cyano-cyclobutanecarboxylic acid ethyl ester

Database IDs

• CAS Number: 28246-87-9
• MDL Number: MFCD04114273
• PubChem SID: 164330351
• PubChem CID: 275343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.309377
• LogD (pH = 7.4): 1.309377
• Log P: 1.309377
• Molar Refractivity: 39.3591 cm^3
• Polarizability: 15.379294 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%; 97%