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

• ChemBase ID: 22571
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: o1c(nnc1C)CC(=O)C
• Canonical SMILES: CC(=O)Cc1nnc(o1)C
• InChI: InChI=1S/C6H8N2O2/c1-4(9)3-6-8-7-5(2)10-6/h3H2,1-2H3
• InChIKey: JZDZFCHYDRLYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-one
• IUPAC Traditional name: 1-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-one
• Synonyms: 2-Acetonyl-5-methyl-1,3,4-oxadiazole

Database IDs

• CAS Number: 83553-13-3
• MDL Number: MFCD09800746
• PubChem SID: 160985878
• PubChem CID: 12955432

CALCULATED PROPERTIES

• Acid pKa: 11.776511
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5773313
• LogD (pH = 7.4): -0.57734925
• Log P: -0.577331
• Molar Refractivity: 35.7602 cm^3
• Polarizability: 12.893527 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false