5,6-diiodocyclohexa-2,4-dien-1-one

C6H4I2O — CID 69235281

IUPAC5,6-diiodocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(I)C1I
InChIInChI=1S/C6H4I2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyBRJGMWBGFUFJSG-UHFFFAOYSA-N
MW345.91 g/mol
LogP2.25
Rot. Bonds

About 5,6-diiodocyclohexa-2,4-dien-1-one

5,6-diiodocyclohexa-2,4-dien-1-one (PubChem CID 69235281) has the molecular formula C6H4I2O and a molecular weight of 345.91 g/mol. Its IUPAC name is 5,6-diiodocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6-diiodocyclohexa-2,4-dien-1-one
PubChem CID69235281
Molecular FormulaC6H4I2O
Molecular Weight345.91 g/mol
Exact Mass345.84
IUPAC Name5,6-diiodocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(I)C1I
InChIInChI=1S/C6H4I2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyBRJGMWBGFUFJSG-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.91
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5,6-diiodocyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6-diiodocyclohexa-2,4-dien-1-one (CID 69235281) is 5,6-diiodocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6-diiodocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6-diiodocyclohexa-2,4-dien-1-one is O=C1C=CC=C(I)C1I.
What is the InChIKey of 5,6-diiodocyclohexa-2,4-dien-1-one?
The InChIKey is BRJGMWBGFUFJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4I2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H.
What are the key properties of 5,6-diiodocyclohexa-2,4-dien-1-one?
5,6-diiodocyclohexa-2,4-dien-1-one has a molecular weight of 345.91 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diiodocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 69235281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).