Acetrizoic acid

C₉H₆I₃NO₃ — CID 6806

About Acetrizoic acid

Acetrizoic acid (PubChem CID 6806) has the molecular formula C₉H₆I₃NO₃ and a molecular weight of 556.86 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Acetrizoic acid
• PubChem CID: 6806
• Molecular Formula: C₉H₆I₃NO₃
• Molecular Weight: 556.86 g/mol
• Exact Mass: 556.75
• IUPAC Name: 3-acetamido-2,4,6-triiodobenzoic acid
• SMILES: CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
• InChI: InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
• InChIKey: GNOGSFBXBWBTIG-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.86
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetrizoic acid?

The IUPAC name of Acetrizoic acid (CID 6806) is 3-acetamido-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Acetrizoic acid?

The canonical SMILES for Acetrizoic acid is CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I.

What is the InChIKey of Acetrizoic acid?

The InChIKey is GNOGSFBXBWBTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16).

What are the key properties of Acetrizoic acid?

Acetrizoic acid has a molecular weight of 556.86 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Acetrizoic acid is sourced from PubChem (CID 6806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6806 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 63 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.