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

• ChemBase ID: 238571
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: n1oc(cc1CN=C=O)C
• Canonical SMILES: Cc1cc(no1)CN=C=O
• InChI: InChI=1S/C6H6N2O2/c1-5-2-6(8-10-5)3-7-4-9/h2H,3H2,1H3
• InChIKey: HJBKIDCQPTWJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18269768
• PubChem SID: 164294481
• PubChem CID: 63109912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32743132
• LogD (pH = 7.4): 0.3274322
• Log P: 0.3274322
• Molar Refractivity: 34.0203 cm^3
• Polarizability: 12.359535 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%