5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C8H4I3NO4 — CID 3015783

IUPAC5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKeyJEZJSNULLBSYHV-UHFFFAOYSA-N
MW558.84 g/mol
LogP2.48
Rot. Bonds2

About 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 3015783) has the molecular formula C8H4I3NO4 and a molecular weight of 558.84 g/mol. Its IUPAC name is 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID3015783
Molecular FormulaC8H4I3NO4
Molecular Weight558.84 g/mol
Exact Mass558.73
IUPAC Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESNc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKeyJEZJSNULLBSYHV-UHFFFAOYSA-N
XLogP2.48
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.84
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid 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 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 3015783) is 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid is Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is JEZJSNULLBSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16).
What are the key properties of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 558.84 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3015783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).