3-(isocyanatomethyl)-1,2-oxazole

• ChemBase ID: 237113
• Molecular Formular: C5H4N2O2
• Molecular Mass: 124.09746
• Monoisotopic Mass: 124.02727738
• SMILES: n1c(cco1)CN=C=O
• Canonical SMILES: C(c1ccon1)N=C=O
• InChI: InChI=1S/C5H4N2O2/c8-4-6-3-5-1-2-9-7-5/h1-2H,3H2
• InChIKey: JZIBPATUFXGOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isocyanatomethyl)-1,2-oxazole
• IUPAC Traditional name: 3-(isocyanatomethyl)-1,2-oxazole
• Synonyms: 3-(isocyanatomethyl)-1,2-oxazole

Database IDs

• MDL Number: MFCD22378583
• PubChem SID: 164293023
• PubChem CID: 15452075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1278708
• LogD (pH = 7.4): 0.12787087
• Log P: 0.12787087
• Molar Refractivity: 28.8706 cm^3
• Polarizability: 10.621367 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%