3-(2-methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 266831
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [nH]1c(noc1=O)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(=O)[nH]1
• InChI: InChI=1S/C9H8N2O2/c1-6-4-2-3-5-7(6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
• InChIKey: WOYMSODURNSSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(2-methylphenyl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(2-methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12815749
• PubChem SID: 164322741
• PubChem CID: 12927541

CALCULATED PROPERTIES

• Acid pKa: 9.230075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1749597
• LogD (pH = 7.4): 2.1693876
• Log P: 2.1750314
• Molar Refractivity: 46.9275 cm^3
• Polarizability: 17.680254 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.578

Product Information

• Purity: 95%