2-methyl-1,3,4-oxadiazole

• ChemBase ID: 287866
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: Cc1nnco1
• Canonical SMILES: Cc1nnco1
• InChI: InChI=1S/C3H4N2O/c1-3-5-4-2-6-3/h2H,1H3
• InChIKey: ZMSIFDIKIXVLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-methyl-1,3,4-oxadiazole
• Synonyms: 2-Methyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 3451-51-2
• MDL Number: MFCD16877047
• PubChem SID: 180673397
• PubChem CID: 558447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9222498
• LogD (pH = 7.4): -0.92224973
• Log P: -0.92224973
• Molar Refractivity: 21.4243 cm^3
• Polarizability: 7.2938876 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%