5-cyclohexyl-3-(3-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291348
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: O=[N+](c1cc(c2noc(C3CCCCC3)n2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1noc(n1)C1CCCCC1
• InChI: InChI=1S/C14H15N3O3/c18-17(19)12-8-4-7-11(9-12)13-15-14(20-16-13)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
• InChIKey: WQLIQMGJEJUWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-cyclohexyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 5-Cyclohexyl-3-(3-nitrophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 442571-86-0
• MDL Number: MFCD04208216
• PubChem SID: 180676879
• PubChem CID: 702938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.288787
• LogD (pH = 7.4): 4.288787
• Log P: 4.288787
• Molar Refractivity: 84.0486 cm^3
• Polarizability: 27.842981 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%