Iocetamic acid

C₁₂H₁₃I₃N₂O₃ — CID 27648

About Iocetamic acid

Iocetamic acid (PubChem CID 27648) has the molecular formula C₁₂H₁₃I₃N₂O₃ and a molecular weight of 613.96 g/mol. Its IUPAC name is 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid.

Molecular Properties

• Compound Name: Iocetamic acid
• PubChem CID: 27648
• Molecular Formula: C₁₂H₁₃I₃N₂O₃
• Molecular Weight: 613.96 g/mol
• Exact Mass: 613.81
• IUPAC Name: 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
• SMILES: CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
• InChI: InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
• InChIKey: GSVQIUGOUKJHRC-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.96
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Iocetamic acid?

The IUPAC name of Iocetamic acid (CID 27648) is 3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid.

What is the SMILES notation for Iocetamic acid?

The canonical SMILES for Iocetamic acid is CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I.

What is the InChIKey of Iocetamic acid?

The InChIKey is GSVQIUGOUKJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20).

What are the key properties of Iocetamic acid?

Iocetamic acid has a molecular weight of 613.96 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Iocetamic acid is sourced from PubChem (CID 27648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 27648 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1451 — approved-drug record (CC BY-SA 4.0)

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