4-(oxiran-2-ylmethyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 270490
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(noc1=O)c1ccccc1)CC1OC1
• Canonical SMILES: O=c1onc(n1CC1OC1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-11-13(6-9-7-15-9)10(12-16-11)8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: QPIPAGUZVXXYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-ylmethyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 4-(oxiran-2-ylmethyl)-3-phenyl-1,2,4-oxadiazol-5-one
• Synonyms: 4-(oxiran-2-ylmethyl)-3-phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD17480403
• PubChem SID: 164326400
• PubChem CID: 12223046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7265526
• LogD (pH = 7.4): 1.7265526
• Log P: 1.7265526
• Molar Refractivity: 55.5277 cm^3
• Polarizability: 21.429983 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%