2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride

C11H6Cl2I3NO3 — CID 58140419

IUPAC2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
SMILESCCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C11H6Cl2I3NO3/c1-2-3(18)17-9-7(15)4(10(12)19)6(14)5(8(9)16)11(13)20/h2H2,1H3,(H,17,18)
InChIKeyRHRLTBRDTZMGHF-UHFFFAOYSA-N
MW651.79 g/mol
LogP4.61
Rot. Bonds4

About 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride

2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride (PubChem CID 58140419) has the molecular formula C11H6Cl2I3NO3 and a molecular weight of 651.79 g/mol. Its IUPAC name is 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
PubChem CID58140419
Molecular FormulaC11H6Cl2I3NO3
Molecular Weight651.79 g/mol
Exact Mass650.69
IUPAC Name2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
SMILESCCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C11H6Cl2I3NO3/c1-2-3(18)17-9-7(15)4(10(12)19)6(14)5(8(9)16)11(13)20/h2H2,1H3,(H,17,18)
InChIKeyRHRLTBRDTZMGHF-UHFFFAOYSA-N
XLogP4.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride (CID 58140419) is 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride is CCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride?
The InChIKey is RHRLTBRDTZMGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2I3NO3/c1-2-3(18)17-9-7(15)4(10(12)19)6(14)5(8(9)16)11(13)20/h2H2,1H3,(H,17,18).
What are the key properties of 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride?
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride has a molecular weight of 651.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 58140419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).