Diatrizoate

C₁₁H₉I₃N₂O₄ — CID 2140

About Diatrizoate

Diatrizoate (PubChem CID 2140) has the molecular formula C₁₁H₉I₃N₂O₄ and a molecular weight of 613.91 g/mol. Its IUPAC name is 3,5-diacetamido-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Diatrizoate
• PubChem CID: 2140
• Molecular Formula: C₁₁H₉I₃N₂O₄
• Molecular Weight: 613.91 g/mol
• Exact Mass: 613.77
• IUPAC Name: 3,5-diacetamido-2,4,6-triiodobenzoic acid
• SMILES: CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
• InChI: InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
• InChIKey: YVPYQUNUQOZFHG-UHFFFAOYSA-N
• XLogP: 3.12
• 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	3.12
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 Diatrizoate?

The IUPAC name of Diatrizoate (CID 2140) is 3,5-diacetamido-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Diatrizoate?

The canonical SMILES for Diatrizoate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.

What is the InChIKey of Diatrizoate?

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

What are the key properties of Diatrizoate?

Diatrizoate has a molecular weight of 613.91 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Diatrizoate is sourced from PubChem (CID 2140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2140 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 851 — approved-drug record (CC BY-SA 4.0)

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