2,3,5-triiodobenzoic acid

C7H3I3O2 — CID 6948

IUPAC2,3,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)cc(I)c1I
InChIInChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKeyZMZGFLUUZLELNE-UHFFFAOYSA-N
MW499.81 g/mol
LogP3.20
Rot. Bonds1

About 2,3,5-triiodobenzoic acid

2,3,5-triiodobenzoic acid (PubChem CID 6948) has the molecular formula C7H3I3O2 and a molecular weight of 499.81 g/mol. Its IUPAC name is 2,3,5-triiodobenzoic acid.

Molecular Properties

Compound Name2,3,5-triiodobenzoic acid
PubChem CID6948
Molecular FormulaC7H3I3O2
Molecular Weight499.81 g/mol
Exact Mass499.73
IUPAC Name2,3,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)cc(I)c1I
InChIInChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)
InChIKeyZMZGFLUUZLELNE-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triiodobenzoic acid?
The IUPAC name of 2,3,5-triiodobenzoic acid (CID 6948) is 2,3,5-triiodobenzoic acid.
What is the SMILES notation for 2,3,5-triiodobenzoic acid?
The canonical SMILES for 2,3,5-triiodobenzoic acid is O=C(O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5-triiodobenzoic acid?
The InChIKey is ZMZGFLUUZLELNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12).
What are the key properties of 2,3,5-triiodobenzoic acid?
2,3,5-triiodobenzoic acid has a molecular weight of 499.81 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodobenzoic acid is sourced from PubChem (CID 6948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).