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

• ChemBase ID: 267488
• Molecular Formular: C8H5N3O4
• Molecular Mass: 207.143
• Monoisotopic Mass: 207.02800566
• SMILES: [nH]1c(noc1=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1noc(=O)[nH]1
• InChI: InChI=1S/C8H5N3O4/c12-8-9-7(10-15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,9,10,12)
• InChIKey: PEVIRNTUXQYRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12815747
• PubChem SID: 164323398
• PubChem CID: 13696702

CALCULATED PROPERTIES

• Acid pKa: 9.2217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6015211
• LogD (pH = 7.4): 1.5958414
• Log P: 1.6015941
• Molar Refractivity: 49.211 cm^3
• Polarizability: 17.943892 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%