2,4,5-triiodobenzoic acid

C7H3I3O2 — CID 4693340

IUPAC2,4,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)c(I)cc1I
InChIInChI=1S/C7H3I3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyOKIYNVQMLZHZJQ-UHFFFAOYSA-N
MW499.81 g/mol
LogP3.20
Rot. Bonds1

About 2,4,5-triiodobenzoic acid

2,4,5-triiodobenzoic acid (PubChem CID 4693340) has the molecular formula C7H3I3O2 and a molecular weight of 499.81 g/mol. Its IUPAC name is 2,4,5-triiodobenzoic acid.

Molecular Properties

Compound Name2,4,5-triiodobenzoic acid
PubChem CID4693340
Molecular FormulaC7H3I3O2
Molecular Weight499.81 g/mol
Exact Mass499.73
IUPAC Name2,4,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)c(I)cc1I
InChIInChI=1S/C7H3I3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyOKIYNVQMLZHZJQ-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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Related Compounds

4-amino-2,5-diiodobenzoic acid
CID 130968177
4,5-difluoro-2-iodobenzoic acid
CID 14997472
4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
CID 18997319
2-amino-4,5-diiodobenzoic acid
CID 20534143
3-iodonaphthalene-2-carboxylic acid
CID 11460714
2-hydroxy-3,4,5-triiodobenzoic acid
CID 12617667
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
3-hydroxy-2,4,5-triiodobenzoic acid
CID 88695592
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
5-(3-carboxy-4-iodobenzoyl)-2-iodobenzoic acid
CID 144854938
2-iodo-4-methylbenzoic acid
CID 4285392
4-bromo-2-iodo-5-methoxybenzoic acid
CID 131589494

Frequently Asked Questions

What is the IUPAC name of 2,4,5-triiodobenzoic acid?
The IUPAC name of 2,4,5-triiodobenzoic acid (CID 4693340) is 2,4,5-triiodobenzoic acid.
What is the SMILES notation for 2,4,5-triiodobenzoic acid?
The canonical SMILES for 2,4,5-triiodobenzoic acid is O=C(O)c1cc(I)c(I)cc1I.
What is the InChIKey of 2,4,5-triiodobenzoic acid?
The InChIKey is OKIYNVQMLZHZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2,4,5-triiodobenzoic acid?
2,4,5-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 2,4,5-triiodobenzoic acid is sourced from PubChem (CID 4693340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).