5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

C19H7Cl2I3N2O6 — CID 23186469

IUPAC5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESO=C(CC(=O)c1ccc2c(c1)C(=O)NC2=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C19H7Cl2I3N2O6/c20-16(29)10-12(22)11(17(21)30)14(24)15(13(10)23)25-9(28)4-8(27)5-1-2-6-7(3-5)19(32)26-18(6)31/h1-3H,4H2,(H,25,28)(H,26,31,32)
InChIKeyODDQCOMBRJSXCP-UHFFFAOYSA-N
MW810.89 g/mol
LogP4.35
Rot. Bonds6

About 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride

5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (PubChem CID 23186469) has the molecular formula C19H7Cl2I3N2O6 and a molecular weight of 810.89 g/mol. Its IUPAC name is 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
PubChem CID23186469
Molecular FormulaC19H7Cl2I3N2O6
Molecular Weight810.89 g/mol
Exact Mass809.68
IUPAC Name5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESO=C(CC(=O)c1ccc2c(c1)C(=O)NC2=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C19H7Cl2I3N2O6/c20-16(29)10-12(22)11(17(21)30)14(24)15(13(10)23)25-9(28)4-8(27)5-1-2-6-7(3-5)19(32)26-18(6)31/h1-3H,4H2,(H,25,28)(H,26,31,32)
InChIKeyODDQCOMBRJSXCP-UHFFFAOYSA-N
XLogP4.35
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.89
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (CID 23186469) is 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is O=C(CC(=O)c1ccc2c(c1)C(=O)NC2=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The InChIKey is ODDQCOMBRJSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7Cl2I3N2O6/c20-16(29)10-12(22)11(17(21)30)14(24)15(13(10)23)25-9(28)4-8(27)5-1-2-6-7(3-5)19(32)26-18(6)31/h1-3H,4H2,(H,25,28)(H,26,31,32).
What are the key properties of 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride has a molecular weight of 810.89 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,3-dioxoisoindol-5-yl)-3-oxopropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 23186469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).