dimethyl-1,2,4-oxadiazole

• ChemBase ID: 806447
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: o1nc(nc1C)C
• Canonical SMILES: Cc1onc(n1)C
• InChI: InChI=1S/C4H6N2O/c1-3-5-4(2)7-6-3/h1-2H3
• InChIKey: HNJOAIYFUCQZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2,4-oxadiazole
• IUPAC Traditional name: dimethyl-1,2,4-oxadiazole
• Synonyms: 3,5-DIMETHYL-1,2,4-OXADIAZOLE

Database IDs

• CAS Number: 10403-80-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5136391
• LogD (pH = 7.4): 0.5136396
• Log P: 0.5136396
• Molar Refractivity: 25.7392 cm^3
• Polarizability: 9.031663 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%