3-tert-butyl-5-(4-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 42925
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1c(noc1c1ccc([N+](=O)[O-])cc1)C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(18-14-11)8-4-6-9(7-5-8)15(16)17/h4-7H,1-3H3
• InChIKey: DRNAXTOXRXRQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-(4-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-tert-butyl-5-(4-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(tert-Butyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD11840954
• PubChem SID: 162047688
• PubChem CID: 40148002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0884175
• LogD (pH = 7.4): 4.088418
• Log P: 4.088418
• Molar Refractivity: 77.4272 cm^3
• Polarizability: 24.896032 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%