1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 42605
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(nonc1C)C(=O)C
• Canonical SMILES: CC(=O)c1nonc1C
• InChI: InChI=1S/C5H6N2O2/c1-3-5(4(2)8)7-9-6-3/h1-2H3
• InChIKey: CCJZSBQXLBBKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: 1-(4-Methyl-1,2,5-oxadiazol-3-yl)-1-ethanone; 1-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

Database IDs

• CAS Number: 165067-10-7
• MDL Number: MFCD00476459
• PubChem SID: 162047368
• PubChem CID: 2764514

CALCULATED PROPERTIES

• Acid pKa: 13.170306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36304083
• LogD (pH = 7.4): -0.36304164
• Log P: -0.3630409
• Molar Refractivity: 31.0509 cm^3
• Polarizability: 11.080708 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 °C @ 18mm Hg; 76°C/18mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%