5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylic acid

• ChemBase ID: 803293
• Molecular Formular: C9H5N3O5
• Molecular Mass: 235.1531
• Monoisotopic Mass: 235.02292028
• SMILES: o1c(nnc1c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C9H5N3O5/c13-9(14)8-11-10-7(17-8)5-1-3-6(4-2-5)12(15)16/h1-4H,(H,13,14)
• InChIKey: WCWSGZWYPNKMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylic acid
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylic acid
• Synonyms: 5-(4-NITROPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5869558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8649402
• LogD (pH = 7.4): -2.5528705
• Log P: 0.9545678
• Molar Refractivity: 65.1391 cm^3
• Polarizability: 20.157825 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%