5-(isocyanatomethyl)-3-methyl-1,2-oxazole

• ChemBase ID: 239386
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1oc(cc1C)CN=C=O
• Canonical SMILES: Cc1cc(on1)CN=C=O
• InChI: InChI=1S/C6H6N2O2/c1-5-2-6(10-8-5)3-7-4-9/h2H,3H2,1H3
• InChIKey: IDCDKJBEUIEYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isocyanatomethyl)-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-(isocyanatomethyl)-3-methyl-1,2-oxazole
• Synonyms: 5-(isocyanatomethyl)-3-methyl-1,2-oxazole

Database IDs

• MDL Number: MFCD18269772
• PubChem SID: 164295296
• PubChem CID: 59567456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.097766325
• LogD (pH = 7.4): 0.09777023
• Log P: 0.09777028
• Molar Refractivity: 33.8618 cm^3
• Polarizability: 12.357386 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%