3-isocyanatooxolane

• ChemBase ID: 236880
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(=NC1CCOC1)=O
• Canonical SMILES: O=C=NC1COCC1
• InChI: InChI=1S/C5H7NO2/c7-4-6-5-1-2-8-3-5/h5H,1-3H2
• InChIKey: RJXSLLLKTBOEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatooxolane
• IUPAC Traditional name: 3-isocyanatooxolane
• Synonyms: 3-isocyanatooxolane

Database IDs

• MDL Number: MFCD14610493
• PubChem SID: 164292790
• PubChem CID: 61276394

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14139317
• LogD (pH = 7.4): -0.14139317
• Log P: -0.14139317
• Molar Refractivity: 26.9483 cm^3
• Polarizability: 10.475081 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.251

Product Information

• Purity: 95%