3-(isocyanatomethyl)-3-methyloxetane

• ChemBase ID: 800651
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: O1CC(C1)(C)CN=C=O
• Canonical SMILES: O=C=NCC1(C)COC1
• InChI: InChI=1S/C6H9NO2/c1-6(2-7-5-8)3-9-4-6/h2-4H2,1H3
• InChIKey: KXRSSLDTHCSJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isocyanatomethyl)-3-methyloxetane
• IUPAC Traditional name: 3-(isocyanatomethyl)-3-methyloxetane
• Synonyms: 3-(ISOCYANATOMETHYL)-3-METHYLOXETANE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17984575
• LogD (pH = 7.4): 0.17984575
• Log P: 0.17984575
• Molar Refractivity: 31.5198 cm^3
• Polarizability: 12.294403 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%