isocyanatocyclobutane

• ChemBase ID: 117948
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: C(=NC1CCC1)=O
• Canonical SMILES: O=C=NC1CCC1
• InChI: InChI=1S/C5H7NO/c7-4-6-5-2-1-3-5/h5H,1-3H2
• InChIKey: JDUJUPAGCBYIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isocyanatocyclobutane
• IUPAC Traditional name: isocyanatocyclobutane
• Synonyms: isocyanatocyclobutane

Database IDs

• CAS Number: 5811-25-6
• MDL Number: MFCD09938339
• PubChem SID: 162089776
• PubChem CID: 20543360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86751366
• LogD (pH = 7.4): 0.86751366
• Log P: 0.86751366
• Molar Refractivity: 25.1504 cm^3
• Polarizability: 9.726925 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.615
• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%; 95+%