(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate

C15H4Br2I3NO4 — CID 146370549

IUPAC(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)c2c(Br)ccc(Br)c2C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H4Br2I3NO4/c16-5-1-2-6(17)10-9(5)13(22)21(14(10)23)25-15(24)11-7(18)3-4-8(19)12(11)20/h1-4H
InChIKeyJKGJPXUXPWPZEV-UHFFFAOYSA-N
MW802.72 g/mol
LogP5.39
Rot. Bonds2

About (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate

(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate (PubChem CID 146370549) has the molecular formula C15H4Br2I3NO4 and a molecular weight of 802.72 g/mol. Its IUPAC name is (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate
PubChem CID146370549
Molecular FormulaC15H4Br2I3NO4
Molecular Weight802.72 g/mol
Exact Mass800.56
IUPAC Name(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate
SMILESO=C(ON1C(=O)c2c(Br)ccc(Br)c2C1=O)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H4Br2I3NO4/c16-5-1-2-6(17)10-9(5)13(22)21(14(10)23)25-15(24)11-7(18)3-4-8(19)12(11)20/h1-4H
InChIKeyJKGJPXUXPWPZEV-UHFFFAOYSA-N
XLogP5.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 55.39
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 (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate (CID 146370549) is (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate is O=C(ON1C(=O)c2c(Br)ccc(Br)c2C1=O)c1c(I)ccc(I)c1I.
What is the InChIKey of (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate?
The InChIKey is JKGJPXUXPWPZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4Br2I3NO4/c16-5-1-2-6(17)10-9(5)13(22)21(14(10)23)25-15(24)11-7(18)3-4-8(19)12(11)20/h1-4H.
What are the key properties of (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate?
(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate has a molecular weight of 802.72 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146370549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).