4-iodo-2-nitrobenzoic acid

• ChemBase ID: 171688
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: c1c(cc(c(c1)C(=O)O)[N+](=O)[O-])I
• Canonical SMILES: Ic1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4INO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
• InChIKey: IZBFYNYRKIUGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-nitrobenzoic acid
• IUPAC Traditional name: 4-iodo-2-nitrobenzoic acid
• Synonyms: 4-Iodo-2-nitrobenzoic Acid

Database IDs

• CAS Number: 116529-62-5
• PubChem SID: 164227598
• PubChem CID: 18919883

CALCULATED PROPERTIES

• Acid pKa: 2.284341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54429233
• LogD (pH = 7.4): -1.0185957
• Log P: 2.4997573
• Molar Refractivity: 54.0014 cm^3
• Polarizability: 20.128193 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I715600

4-Iodo-2-nitrobenzoic acid is used in the preparation of aromatic amide derivatives as ACC inhibitor.

REFERENCES

• Asakawa, H., et al.: Chem. Pharm. Bull, 27, 1287 (1979)