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

• ChemBase ID: 101224
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: n1c(noc1C)c1cc(N=C=O)ccc1
• Canonical SMILES: O=C=Nc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
• InChIKey: ABQISPPNPKPCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
• Synonyms: 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole

Database IDs

• CAS Number: 852180-69-9
• MDL Number: MFCD07368546
• PubChem SID: 162087504
• PubChem CID: 4961263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1789122
• LogD (pH = 7.4): 2.1789124
• Log P: 2.1789124
• Molar Refractivity: 65.5979 cm^3
• Polarizability: 19.815252 Å^3
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%