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

• ChemBase ID: 306568
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1c(onc1C)CC(=O)C
• Canonical SMILES: CC(=O)Cc1onc(n1)C
• InChI: InChI=1S/C6H8N2O2/c1-4(9)3-6-7-5(2)8-10-6/h3H2,1-2H3
• InChIKey: XKFDUYKXNYZXQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80196-64-1
• MDL Number: MFCD08059723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7705586
• LogD (pH = 7.4): 0.77052397
• Log P: 0.770559
• Molar Refractivity: 35.6344 cm^3
• Polarizability: 12.893151 Å^3
• Polar Surface Area: 55.99 Å^2