5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

C8H2I3NO4-2 — CID 7364867

IUPAC5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
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)/p-2
InChIKeyJEZJSNULLBSYHV-UHFFFAOYSA-L
MW556.82 g/mol
LogP-0.19
Rot. Bonds2

About 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate (PubChem CID 7364867) has the molecular formula C8H2I3NO4-2 and a molecular weight of 556.82 g/mol. Its IUPAC name is 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
PubChem CID7364867
Molecular FormulaC8H2I3NO4-2
Molecular Weight556.82 g/mol
Exact Mass556.71
IUPAC Name5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate
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)/p-2
InChIKeyJEZJSNULLBSYHV-UHFFFAOYSA-L
XLogP-0.19
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.82
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
The IUPAC name of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate (CID 7364867) is 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate.
What is the SMILES notation for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
The canonical SMILES for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate 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-dicarboxylate?
The InChIKey is JEZJSNULLBSYHV-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate?
5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate has a molecular weight of 556.82 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate is sourced from PubChem (CID 7364867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).