3-hydroxy-2,4,5-triiodobenzoic acid

C7H3I3O3 — CID 88695592

IUPAC3-hydroxy-2,4,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)c(I)c(O)c1I
InChIInChI=1S/C7H3I3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13)
InChIKeyYTCBSNDJMUFYSG-UHFFFAOYSA-N
MW515.81 g/mol
LogP2.90
Rot. Bonds1

About 3-hydroxy-2,4,5-triiodobenzoic acid

3-hydroxy-2,4,5-triiodobenzoic acid (PubChem CID 88695592) has the molecular formula C7H3I3O3 and a molecular weight of 515.81 g/mol. Its IUPAC name is 3-hydroxy-2,4,5-triiodobenzoic acid.

Molecular Properties

Compound Name3-hydroxy-2,4,5-triiodobenzoic acid
PubChem CID88695592
Molecular FormulaC7H3I3O3
Molecular Weight515.81 g/mol
Exact Mass515.72
IUPAC Name3-hydroxy-2,4,5-triiodobenzoic acid
SMILESO=C(O)c1cc(I)c(I)c(O)c1I
InChIInChI=1S/C7H3I3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13)
InChIKeyYTCBSNDJMUFYSG-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-hydroxy-3,4,5-triiodobenzoic acid
CID 12617667
2,4,5-triiodobenzoic acid
CID 4693340
5-amino-2,3-diiodobenzoic acid
CID 131091000
2-[2-(6-carboxy-3-hydroxy-2,4-diiodophenyl)ethyl]-4-hydroxy-3,5-diiodobenzoic acid
CID 121408666
4-(4,5-dicarboxy-2-iodophenyl)-5-iodophthalic acid
CID 18997319
2-amino-4,5-diiodobenzoic acid
CID 20534143
3-carbamoyl-2,5,6-triiodobenzoic acid
CID 88756924
4-amino-2,5-diiodobenzoic acid
CID 130968177
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
potassium;benzene-1,2,4,5-tetracarboxylic acid;hydride
CID 174674645
7-hydroxy-4-iodo-1-benzothiophene-6-carboxylic acid
CID 130821614

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4,5-triiodobenzoic acid?
The IUPAC name of 3-hydroxy-2,4,5-triiodobenzoic acid (CID 88695592) is 3-hydroxy-2,4,5-triiodobenzoic acid.
What is the SMILES notation for 3-hydroxy-2,4,5-triiodobenzoic acid?
The canonical SMILES for 3-hydroxy-2,4,5-triiodobenzoic acid is O=C(O)c1cc(I)c(I)c(O)c1I.
What is the InChIKey of 3-hydroxy-2,4,5-triiodobenzoic acid?
The InChIKey is YTCBSNDJMUFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3I3O3/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,11H,(H,12,13).
What are the key properties of 3-hydroxy-2,4,5-triiodobenzoic acid?
3-hydroxy-2,4,5-triiodobenzoic acid has a molecular weight of 515.81 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4,5-triiodobenzoic acid is sourced from PubChem (CID 88695592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).