(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate

C15H12I3NO4 — CID 146370619

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H12I3NO4/c16-9-5-6-10(17)12(18)11(9)15(22)23-19-13(20)7-3-1-2-4-8(7)14(19)21/h5-8H,1-4H2
InChIKeyGZVSUPWMJGCIEB-UHFFFAOYSA-N
MW650.98 g/mol
LogP3.75
Rot. Bonds2

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370619) has the molecular formula C15H12I3NO4 and a molecular weight of 650.98 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370619
Molecular FormulaC15H12I3NO4
Molecular Weight650.98 g/mol
Exact Mass650.79
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H12I3NO4/c16-9-5-6-10(17)12(18)11(9)15(22)23-19-13(20)7-3-1-2-4-8(7)14(19)21/h5-8H,1-4H2
InChIKeyGZVSUPWMJGCIEB-UHFFFAOYSA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.98
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate (CID 146370619) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate is O=C(ON1C(=O)C2CCCCC2C1=O)c1c(I)ccc(I)c1I.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is GZVSUPWMJGCIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I3NO4/c16-9-5-6-10(17)12(18)11(9)15(22)23-19-13(20)7-3-1-2-4-8(7)14(19)21/h5-8H,1-4H2.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 650.98 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).