I3C

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

Created:	2008-08-11
Last modified:	2021-03-13

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28 entries where I3C is found as a standalone ligand1 entries where I3C is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	20
Chiral Atom Count	0
Bond Count	20
Aromatic Bond Count	6

2D diagram of I3C

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Chemical Component Summary
Name	5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
Synonyms	5-Amino-2,4,6-triiodoisophthalic acid
Systematic Name (OpenEye OEToolkits)	5-amino-2,4,6-triiodo-benzene-1,3-dicarboxylic acid
Formula	C₈ H₄ I₃ N O₄
Molecular Weight	558.835
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1c(C(=O)O)c(I)c(c(I)c1N)C(=O)O
SMILES	CACTVS	3.341	Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
SMILES	OpenEye OEToolkits	1.5.0	c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O
Canonical SMILES	CACTVS	3.341	Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	JEZJSNULLBSYHV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	3015783
CCDC/CSD	SOGGUR, UNUDIR, WADPAU
COD	2218786, 7211786

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