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

• ChemBase ID: 796010
• Molecular Formular: C9H7N3O5
• Molecular Mass: 237.16898
• Monoisotopic Mass: 237.03857034
• SMILES: o1c(=O)n(nc1OC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1nn(c(=O)o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O5/c1-16-8-10-11(9(13)17-8)6-2-4-7(5-3-6)12(14)15/h2-5H,1H3
• InChIKey: KFIXQXHBBYKXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 359714-34-4

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2152786
• LogD (pH = 7.4): 2.2152786
• Log P: 2.2152786
• Molar Refractivity: 54.1031 cm^3
• Polarizability: 20.515133 Å^3
• Polar Surface Area: 94.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%