methyl 5-methyl-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 806556
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: o1nc(nc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(n1)C
• InChI: InChI=1S/C5H6N2O3/c1-3-6-4(7-10-3)5(8)9-2/h1-2H3
• InChIKey: VTVKCTLIAIEYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: methyl 5-methyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: METHYL 5-METHYL-1,2,4-OXADIAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 19703-94-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3554942
• LogD (pH = 7.4): 0.3554942
• Log P: 0.3554942
• Molar Refractivity: 32.801 cm^3
• Polarizability: 11.853981 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%