(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate

C15H4I3NO5 — CID 146370611

IUPAC(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)c2c(c3ccc2o3)C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H4I3NO5/c16-5-1-2-6(17)12(18)9(5)15(22)24-19-13(20)10-7-3-4-8(23-7)11(10)14(19)21/h1-4H
InChIKeyWYUQFEDUXSBHNF-UHFFFAOYSA-N
MW658.91 g/mol
LogP4.05
Rot. Bonds2

About (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate

(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370611) has the molecular formula C15H4I3NO5 and a molecular weight of 658.91 g/mol. Its IUPAC name is (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370611
Molecular FormulaC15H4I3NO5
Molecular Weight658.91 g/mol
Exact Mass658.72
IUPAC Name(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)c2c(c3ccc2o3)C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H4I3NO5/c16-5-1-2-6(17)12(18)9(5)15(22)24-19-13(20)10-7-3-4-8(23-7)11(10)14(19)21/h1-4H
InChIKeyWYUQFEDUXSBHNF-UHFFFAOYSA-N
XLogP4.05
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate (CID 146370611) is (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate is O=C(ON1C(=O)c2c(c3ccc2o3)C1=O)c1c(I)ccc(I)c1I.
What is the InChIKey of (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is WYUQFEDUXSBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4I3NO5/c16-5-1-2-6(17)12(18)9(5)15(22)24-19-13(20)10-7-3-4-8(23-7)11(10)14(19)21/h1-4H.
What are the key properties of (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate?
(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 658.91 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).