3-iodo-2-iodylbenzoic acid

C7H4I2O4 — CID 23356977

IUPAC3-iodo-2-iodylbenzoic acid
SMILESO=C(O)c1cccc(I)c1I(=O)=O
InChIInChI=1S/C7H4I2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKeyWWFWELCGNGLHHO-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.36
Rot. Bonds2

About 3-iodo-2-iodylbenzoic acid

3-iodo-2-iodylbenzoic acid (PubChem CID 23356977) has the molecular formula C7H4I2O4 and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-iodo-2-iodylbenzoic acid.

Molecular Properties

Compound Name3-iodo-2-iodylbenzoic acid
PubChem CID23356977
Molecular FormulaC7H4I2O4
Molecular Weight405.91 g/mol
Exact Mass405.82
IUPAC Name3-iodo-2-iodylbenzoic acid
SMILESO=C(O)c1cccc(I)c1I(=O)=O
InChIInChI=1S/C7H4I2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKeyWWFWELCGNGLHHO-UHFFFAOYSA-N
XLogP2.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diiodo-2-iodylbenzoic acid
CID 23357814
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
3-iodo-2-iodosylbenzoic acid
CID 23357360
2-ethyl-3-iodobenzoic acid
CID 22121847
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
lithium;hydride;3-iodo-2-iodooxybenzoic acid
CID 173171906
5-iodoanthracene-1-carboxylic acid
CID 139609518
3-iodo-2-trimethylsilyloxybenzoic acid
CID 167722923
benzene-1,2-diol;phthalic acid
CID 160861167
3-amino-2-iodobenzoic acid
CID 22266658
lithium;boric acid;2-chlorooxy-3-iodobenzoic acid;hydride
CID 175209513
phthalic acid;hydrobromide
CID 71236392

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-iodylbenzoic acid?
The IUPAC name of 3-iodo-2-iodylbenzoic acid (CID 23356977) is 3-iodo-2-iodylbenzoic acid.
What is the SMILES notation for 3-iodo-2-iodylbenzoic acid?
The canonical SMILES for 3-iodo-2-iodylbenzoic acid is O=C(O)c1cccc(I)c1I(=O)=O.
What is the InChIKey of 3-iodo-2-iodylbenzoic acid?
The InChIKey is WWFWELCGNGLHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4I2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11).
What are the key properties of 3-iodo-2-iodylbenzoic acid?
3-iodo-2-iodylbenzoic acid has a molecular weight of 405.91 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-iodylbenzoic acid is sourced from PubChem (CID 23356977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).