ethyl 1-isocyanatocyclobutane-1-carboxylate

• ChemBase ID: 245986
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(=NC1(C(=O)OCC)CCC1)=O
• Canonical SMILES: CCOC(=O)C1(CCC1)N=C=O
• InChI: InChI=1S/C8H11NO3/c1-2-12-7(11)8(9-6-10)4-3-5-8/h2-5H2,1H3
• InChIKey: WBEFTWIDTCMAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-isocyanatocyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-isocyanatocyclobutane-1-carboxylate
• Synonyms: ethyl 1-isocyanatocyclobutane-1-carboxylate

Database IDs

• MDL Number: MFCD23144192
• PubChem SID: 164301896
• PubChem CID: 13638278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0763462
• LogD (pH = 7.4): 1.0763462
• Log P: 1.0763462
• Molar Refractivity: 40.7925 cm^3
• Polarizability: 16.083313 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.847

Product Information

• Purity: 95%