dimethyl-1,3,4-oxadiazole

• ChemBase ID: 248542
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1nc(oc1C)C
• Canonical SMILES: Cc1nnc(o1)C
• InChI: InChI=1S/C4H6N2O/c1-3-5-6-4(2)7-3/h1-2H3
• InChIKey: YVDWFZIVIIKYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3,4-oxadiazole
• IUPAC Traditional name: dimethyl-1,3,4-oxadiazole
• Synonyms: dimethyl-1,3,4-oxadiazole; 2,5-Dimethyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 13148-65-7
• MDL Number: MFCD00483011
• PubChem SID: 164304452
• PubChem CID: 4736391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7991854
• LogD (pH = 7.4): -0.799185
• Log P: -0.799185
• Molar Refractivity: 25.865 cm^3
• Polarizability: 9.033895 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%; 95+%