Iopanoic acid

C₁₁H₁₂I₃NO₂ — CID 3735

About Iopanoic acid

Iopanoic acid (PubChem CID 3735) has the molecular formula C₁₁H₁₂I₃NO₂ and a molecular weight of 570.93 g/mol. Its IUPAC name is 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid.

Molecular Properties

• Compound Name: Iopanoic acid
• PubChem CID: 3735
• Molecular Formula: C₁₁H₁₂I₃NO₂
• Molecular Weight: 570.93 g/mol
• Exact Mass: 570.80
• IUPAC Name: 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
• SMILES: CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
• InChI: InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
• InChIKey: OIRFJRBSRORBCM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.93
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 Iopanoic acid?

The IUPAC name of Iopanoic acid (CID 3735) is 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid.

What is the SMILES notation for Iopanoic acid?

The canonical SMILES for Iopanoic acid is CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O.

What is the InChIKey of Iopanoic acid?

The InChIKey is OIRFJRBSRORBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17).

What are the key properties of Iopanoic acid?

Iopanoic acid has a molecular weight of 570.93 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Iopanoic acid is sourced from PubChem (CID 3735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3735 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1465 — approved-drug record (CC BY-SA 4.0)

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