2-benzyl-1,2,4-oxadiazolidine-3,5-dione

• ChemBase ID: 796008
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: o1n(c(=O)[nH]c1=O)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)on1Cc1ccccc1
• InChI: InChI=1S/C9H8N2O3/c12-8-10-9(13)14-11(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12,13)
• InChIKey: BKNQIORDYCCANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1,2,4-oxadiazolidine-3,5-dione
• IUPAC Traditional name: 2-benzyl-1,2,4-oxadiazolidine-3,5-dione
• Synonyms: 2-benzyl-1,2,4-oxadiazolidine-3,5-dione

CALCULATED PROPERTIES

• Acid pKa: 5.562662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1428157
• LogD (pH = 7.4): -0.18280199
• Log P: 1.4093777
• Molar Refractivity: 47.3447 cm^3
• Polarizability: 18.299671 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%