Metrizoic acid

C₁₂H₁₁I₃N₂O₄ — CID 2528

About Metrizoic acid

Metrizoic acid (PubChem CID 2528) has the molecular formula C₁₂H₁₁I₃N₂O₄ and a molecular weight of 627.94 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

• Compound Name: Metrizoic acid
• PubChem CID: 2528
• Molecular Formula: C₁₂H₁₁I₃N₂O₄
• Molecular Weight: 627.94 g/mol
• Exact Mass: 627.79
• IUPAC Name: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
• SMILES: CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
• InChIKey: GGGDNPWHMNJRFN-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.94
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
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 Metrizoic acid?

The IUPAC name of Metrizoic acid (CID 2528) is 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid.

What is the SMILES notation for Metrizoic acid?

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

What is the InChIKey of Metrizoic acid?

The InChIKey is GGGDNPWHMNJRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21).

What are the key properties of Metrizoic acid?

Metrizoic acid has a molecular weight of 627.94 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Metrizoic acid is sourced from PubChem (CID 2528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2528 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1789 — approved-drug record (CC BY-SA 4.0)

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