3-isocyanato-3-methyloxetane

• ChemBase ID: 800652
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: O1CC(C1)(C)N=C=O
• Canonical SMILES: O=C=NC1(C)COC1
• InChI: InChI=1S/C5H7NO2/c1-5(6-4-7)2-8-3-5/h2-3H2,1H3
• InChIKey: KQFZLTBYKCEPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-3-methyloxetane
• IUPAC Traditional name: 3-isocyanato-3-methyloxetane
• Synonyms: 3-ISOCYANATO-3-METHYLOXETANE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07922376
• LogD (pH = 7.4): 0.07922376
• Log P: 0.07922376
• Molar Refractivity: 26.7211 cm^3
• Polarizability: 10.475081 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%