3-methyl-1,2,5-oxadiazole

• ChemBase ID: 287697
• Molecular Formular: C3H4N2O
• Molecular Mass: 84.07666
• Monoisotopic Mass: 84.03236276
• SMILES: Cc1nonc1
• Canonical SMILES: Cc1cnon1
• InChI: InChI=1S/C3H4N2O/c1-3-2-4-6-5-3/h2H,1H3
• InChIKey: WBILDQZWYMFRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-1,2,5-oxadiazole
• Synonyms: 3-Methyl-1,2,5-oxadiazole

Database IDs

• CAS Number: 26178-14-3
• PubChem SID: 180673228
• PubChem CID: 4111803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30653873
• LogD (pH = 7.4): -0.30653873
• Log P: -0.30653873
• Molar Refractivity: 21.0201 cm^3
• Polarizability: 7.2980266 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%