5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 77452
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: N(=C=O)c1cc(ccc1)c1nc(no1)C
• Canonical SMILES: O=C=Nc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C10H7N3O2/c1-7-12-10(15-13-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
• InChIKey: UZRLVBQAYJHVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole; 3-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl isocyanate 97%

Database IDs

• CAS Number: 926921-56-4
• MDL Number: MFCD09817469
• PubChem SID: 162042324
• PubChem CID: 24229496

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.178912
• LogD (pH = 7.4): 2.1789124
• Log P: 2.1789124
• Molar Refractivity: 65.4721 cm^3
• Polarizability: 19.816566 Å^3
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%