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

C18H7Cl2I3N2O5 — CID 21257692

IUPAC5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESCC(=O)N(c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H7Cl2I3N2O5/c1-6(26)24(25-17(29)7-4-2-3-5-8(7)18(25)30)14-12(22)9(15(19)27)11(21)10(13(14)23)16(20)28/h2-5H,1H3
InChIKeyLLZQBKLGGOTHJL-UHFFFAOYSA-N
MW782.88 g/mol
LogP4.82
Rot. Bonds4

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

5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (PubChem CID 21257692) has the molecular formula C18H7Cl2I3N2O5 and a molecular weight of 782.88 g/mol. Its IUPAC name is 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
PubChem CID21257692
Molecular FormulaC18H7Cl2I3N2O5
Molecular Weight782.88 g/mol
Exact Mass781.69
IUPAC Name5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride
SMILESCC(=O)N(c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H7Cl2I3N2O5/c1-6(26)24(25-17(29)7-4-2-3-5-8(7)18(25)30)14-12(22)9(15(19)27)11(21)10(13(14)23)16(20)28/h2-5H,1H3
InChIKeyLLZQBKLGGOTHJL-UHFFFAOYSA-N
XLogP4.82
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.88
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride (CID 21257692) is 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is CC(=O)N(c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
The InChIKey is LLZQBKLGGOTHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7Cl2I3N2O5/c1-6(26)24(25-17(29)7-4-2-3-5-8(7)18(25)30)14-12(22)9(15(19)27)11(21)10(13(14)23)16(20)28/h2-5H,1H3.
What are the key properties of 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride?
5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride has a molecular weight of 782.88 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl-(1,3-dioxoisoindol-2-yl)amino]-2,4,6-triiodobenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 21257692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).