3-(butanoylamino)-2,4,6-triiodobenzoic acid

C11H10I3NO3 — CID 23572

IUPAC3-(butanoylamino)-2,4,6-triiodobenzoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C11H10I3NO3/c1-2-3-7(16)15-10-6(13)4-5(12)8(9(10)14)11(17)18/h4H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEKXGWMRPSGUEC-UHFFFAOYSA-N
MW584.92 g/mol
LogP3.94
Rot. Bonds4

About 3-(butanoylamino)-2,4,6-triiodobenzoic acid

3-(butanoylamino)-2,4,6-triiodobenzoic acid (PubChem CID 23572) has the molecular formula C11H10I3NO3 and a molecular weight of 584.92 g/mol. Its IUPAC name is 3-(butanoylamino)-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-2,4,6-triiodobenzoic acid
PubChem CID23572
Molecular FormulaC11H10I3NO3
Molecular Weight584.92 g/mol
Exact Mass584.78
IUPAC Name3-(butanoylamino)-2,4,6-triiodobenzoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C11H10I3NO3/c1-2-3-7(16)15-10-6(13)4-5(12)8(9(10)14)11(17)18/h4H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEKXGWMRPSGUEC-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.92
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-(butanoylamino)-2,4,6-triiodobenzoic acid (CID 23572) is 3-(butanoylamino)-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-(butanoylamino)-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-(butanoylamino)-2,4,6-triiodobenzoic acid is CCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-(butanoylamino)-2,4,6-triiodobenzoic acid?
The InChIKey is QEKXGWMRPSGUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10I3NO3/c1-2-3-7(16)15-10-6(13)4-5(12)8(9(10)14)11(17)18/h4H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(butanoylamino)-2,4,6-triiodobenzoic acid?
3-(butanoylamino)-2,4,6-triiodobenzoic acid has a molecular weight of 584.92 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 23572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).