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

• ChemBase ID: 267040
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [nH]1c(noc1=O)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1noc(=O)[nH]1
• InChI: InChI=1S/C8H5BrN2O2/c9-6-3-1-2-5(4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
• InChIKey: WUSUENNDIGIWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12774154
• PubChem SID: 164322950
• PubChem CID: 47002912

CALCULATED PROPERTIES

• Acid pKa: 8.978531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4302347
• LogD (pH = 7.4): 2.4203546
• Log P: 2.4303627
• Molar Refractivity: 49.5091 cm^3
• Polarizability: 18.887123 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%