dimethyl-1,2,5-oxadiazole

• ChemBase ID: 52400
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: c1(c(non1)C)C
• Canonical SMILES: Cc1nonc1C
• InChI: InChI=1S/C4H6N2O/c1-3-4(2)6-7-5-3/h1-2H3
• InChIKey: JKJSZGJVBAWEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,2,5-oxadiazole
• IUPAC Traditional name: furazan, dimethyl-
• Synonyms: 3,4-Dimethylfurazan

Database IDs

• CAS Number: 4975-21-7
• MDL Number: MFCD00020815
• PubChem SID: 162057163
• PubChem CID: 138397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1751686
• LogD (pH = 7.4): -0.17516857
• Log P: -0.17516857
• Molar Refractivity: 25.6116 cm^3
• Polarizability: 9.034907 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false