Iothalamic acid

C₁₁H₉I₃N₂O₄ — CID 3737

About Iothalamic acid

Iothalamic acid (PubChem CID 3737) has the molecular formula C₁₁H₉I₃N₂O₄ and a molecular weight of 613.91 g/mol. Its IUPAC name is 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: Iothalamic acid
• PubChem CID: 3737
• Molecular Formula: C₁₁H₉I₃N₂O₄
• Molecular Weight: 613.91 g/mol
• Exact Mass: 613.77
• IUPAC Name: 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
• SMILES: CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
• InChI: InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: UXIGWFXRQKWHHA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.91
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iothalamic acid?

The IUPAC name of Iothalamic acid (CID 3737) is 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid.

What is the SMILES notation for Iothalamic acid?

The canonical SMILES for Iothalamic acid is CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.

What is the InChIKey of Iothalamic acid?

The InChIKey is UXIGWFXRQKWHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20).

What are the key properties of Iothalamic acid?

Iothalamic acid has a molecular weight of 613.91 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Iothalamic acid is sourced from PubChem (CID 3737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3737 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1469 — approved-drug record (CC BY-SA 4.0)

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