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

• ChemBase ID: 803174
• Molecular Formular: C9H5N3O5
• Molecular Mass: 235.1531
• Monoisotopic Mass: 235.02292028
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5N3O5/c13-9(14)8-10-7(11-17-8)5-1-3-6(4-2-5)12(15)16/h1-4H,(H,13,14)
• InChIKey: YPVCHNLZMDQHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5198135
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8141057
• LogD (pH = 7.4): -1.4978447
• Log P: 2.0713603
• Molar Refractivity: 65.1391 cm^3
• Polarizability: 20.156654 Å^3
• Polar Surface Area: 119.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%