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

• ChemBase ID: 803273
• Molecular Formular: C9H5N3O4
• Molecular Mass: 219.1537
• Monoisotopic Mass: 219.02800566
• SMILES: o1c(nnc1c1ccc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5N3O4/c13-5-8-10-11-9(16-8)6-1-3-7(4-2-6)12(14)15/h1-5H
• InChIKey: CDKBVTVGXSPKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carbaldehyde
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carbaldehyde
• Synonyms: 5-(4-NITROPHENYL)-1,3,4-OXADIAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.29818
• LogD (pH = 7.4): 1.29818
• Log P: 1.29818
• Molar Refractivity: 64.4537 cm^3
• Polarizability: 19.627275 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%