5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

C11H9I3O6 — CID 150667538

IUPAC5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(I)c(CC(O)CO)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3O6/c12-7-4(1-3(16)2-15)8(13)6(11(19)20)9(14)5(7)10(17)18/h3,15-16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyJFEMRMKPMATRGL-UHFFFAOYSA-N
MW617.90 g/mol
LogP1.79
Rot. Bonds5

About 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid

5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (PubChem CID 150667538) has the molecular formula C11H9I3O6 and a molecular weight of 617.90 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
PubChem CID150667538
Molecular FormulaC11H9I3O6
Molecular Weight617.90 g/mol
Exact Mass617.75
IUPAC Name5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(I)c(CC(O)CO)c(I)c(C(=O)O)c1I
InChIInChI=1S/C11H9I3O6/c12-7-4(1-3(16)2-15)8(13)6(11(19)20)9(14)5(7)10(17)18/h3,15-16H,1-2H2,(H,17,18)(H,19,20)
InChIKeyJFEMRMKPMATRGL-UHFFFAOYSA-N
XLogP1.79
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.90
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N,5-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 87217286
5-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethoxy]-2,4,6-triiodobenzene-1,3-dicarboxylic acid
CID 160687485
5-carbamoyl-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2-hydroxyacetamide)
CID 88515896
N-[5-(2,3-dihydroxypropanoylamino)-2-(2,3-dihydroxypropyl)-3,4,6-triiodophenyl]-2,3-dihydroxypropanamide
CID 18362190
5-(2,3-dihydroxypropyl)-2,4-diiodobenzene-1,3-dicarboxamide
CID 175125676
5-acetamido-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3,4-trihydroxybutanamide)
CID 88674054
1-N-[2-[[3-(2,3-dihydroxypropanoylamino)-5-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodobenzoyl]amino]ethyl]-3-N-[(2,3-dihydroxypropanoylamino)methyl]-5-[(2R)-2,3-dihydroxypropyl]-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 87693329
(2S)-3-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 125488813
5-[acetyl(chloro)amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;bis(2,3-dihydroxypropanamide)
CID 88778766
N-(2,3-dihydroxypropyl)-N-[3-(2,3-dihydroxypropyl)-2,4,6-triiodophenyl]-2-hydroxyacetamide
CID 141472567
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
3-N,5-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-3-N,5-N-dimethylbenzene-1,3,5-tricarboxamide
CID 12940863

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid (CID 150667538) is 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is O=C(O)c1c(I)c(CC(O)CO)c(I)c(C(=O)O)c1I.
What is the InChIKey of 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
The InChIKey is JFEMRMKPMATRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I3O6/c12-7-4(1-3(16)2-15)8(13)6(11(19)20)9(14)5(7)10(17)18/h3,15-16H,1-2H2,(H,17,18)(H,19,20).
What are the key properties of 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid?
5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid has a molecular weight of 617.90 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150667538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).