3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid

C7H5I3O2 — CID 22368145

IUPAC3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(I)=CC(I)(I)C1
InChIInChI=1S/C7H5I3O2/c8-5-1-4(6(11)12)2-7(9,10)3-5/h1,3H,2H2,(H,11,12)
InChIKeyQCBJBENXPPFOPH-UHFFFAOYSA-N
MW501.83 g/mol
LogP3.29
Rot. Bonds1

About 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid

3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 22368145) has the molecular formula C7H5I3O2 and a molecular weight of 501.83 g/mol. Its IUPAC name is 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID22368145
Molecular FormulaC7H5I3O2
Molecular Weight501.83 g/mol
Exact Mass501.74
IUPAC Name3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(I)=CC(I)(I)C1
InChIInChI=1S/C7H5I3O2/c8-5-1-4(6(11)12)2-7(9,10)3-5/h1,3H,2H2,(H,11,12)
InChIKeyQCBJBENXPPFOPH-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.83
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexa-1,3-diene-1-carboxylic acid
CID 446093
Cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 18695899
3-Methylenebenzoic acid
CID 20275470
2,5,5-Tri-iodobenzoic acid
CID 129711678
4-Fluorocyclohexa-1,3-diene-1-carboxylic acid
CID 21852175
2-Fluorocyclohexa-1,3-diene-1-carboxylic acid
CID 53651240
5-Fluorocyclohexa-1,3-diene-1-carboxylic acid
CID 54353987
4,5,6-Trifluoro-5-iodocyclohexa-1,3-diene-1-carboxylic acid
CID 88338102
2,4,5-Trifluorocyclohexa-1,3-diene-1-carboxylic acid
CID 123648868
3,5-Difluorocyclohexa-1,3-diene-1-carboxylic acid
CID 156827829
(6R)-2,4,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid
CID 169801083
1,3-Cyclopentadiene-1-carboxylic acid, 4-methyl-
CID 296637

Frequently Asked Questions

What is the IUPAC name of 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid (CID 22368145) is 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(I)=CC(I)(I)C1.
What is the InChIKey of 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is QCBJBENXPPFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5I3O2/c8-5-1-4(6(11)12)2-7(9,10)3-5/h1,3H,2H2,(H,11,12).
What are the key properties of 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid?
3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 501.83 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-triiodocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 22368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).