3-(4-nitrophenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 291385
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: C=C(c1nc(c2ccc([N+](=O)[O-])cc2)no1)C
• Canonical SMILES: CC(=C)c1onc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O3/c1-7(2)11-12-10(13-17-11)8-3-5-9(6-4-8)14(15)16/h3-6H,1H2,2H3
• InChIKey: HJCLGFFHDOBJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-nitrophenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole
• Synonyms: 3-(4-Nitrophenyl)-5-(prop-1-en-2-yl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1033202-00-4
• MDL Number: MFCD10699663
• PubChem SID: 180676916
• PubChem CID: 46738873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6733727
• LogD (pH = 7.4): 3.6733727
• Log P: 3.6733727
• Molar Refractivity: 71.8512 cm^3
• Polarizability: 22.964577 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%