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

• ChemBase ID: 803161
• Molecular Formular: C9H5N3O4
• Molecular Mass: 219.1537
• Monoisotopic Mass: 219.02800566
• SMILES: o1nc(nc1C=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1onc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5N3O4/c13-5-8-10-9(11-16-8)6-1-3-7(4-2-6)12(14)15/h1-5H
• InChIKey: NUBDABBFPSPVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5943508
• LogD (pH = 7.4): 2.5943508
• Log P: 2.5943508
• Molar Refractivity: 64.4537 cm^3
• Polarizability: 19.625923 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%