About 4,5,6-triiodobenzene-1,3-diol
4,5,6-triiodobenzene-1,3-diol (PubChem CID 102090528) has the molecular formula C6H3I3O2
and a molecular weight of 487.80 g/mol. Its IUPAC name is 4,5,6-triiodobenzene-1,3-diol.
Molecular Properties
| Compound Name | 4,5,6-triiodobenzene-1,3-diol |
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| PubChem CID | 102090528 |
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| Molecular Formula | C6H3I3O2 |
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| Molecular Weight | 487.80 g/mol |
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| Exact Mass | 487.73 |
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| IUPAC Name | 4,5,6-triiodobenzene-1,3-diol |
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| SMILES | Oc1cc(O)c(I)c(I)c1I |
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| InChI | InChI=1S/C6H3I3O2/c7-4-2(10)1-3(11)5(8)6(4)9/h1,10-11H |
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| InChIKey | CFRSCEVYXHVXMB-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.80 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4,5,6-triiodobenzene-1,3-diol?
The IUPAC name of 4,5,6-triiodobenzene-1,3-diol (CID 102090528) is 4,5,6-triiodobenzene-1,3-diol.
What is the SMILES notation for 4,5,6-triiodobenzene-1,3-diol?
The canonical SMILES for 4,5,6-triiodobenzene-1,3-diol is Oc1cc(O)c(I)c(I)c1I.
What is the InChIKey of 4,5,6-triiodobenzene-1,3-diol?
The InChIKey is CFRSCEVYXHVXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3I3O2/c7-4-2(10)1-3(11)5(8)6(4)9/h1,10-11H.
What are the key properties of 4,5,6-triiodobenzene-1,3-diol?
4,5,6-triiodobenzene-1,3-diol has a molecular weight of 487.80 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triiodobenzene-1,3-diol is sourced from PubChem (CID 102090528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).