cyclohexa-3,5-diene-1,2-dione;iron

C6H4FeO2 — CID 67784673

IUPACcyclohexa-3,5-diene-1,2-dione;iron
SMILESO=C1C=CC=CC1=O.[Fe]
InChIInChI=1S/C6H4O2.Fe/c7-5-3-1-2-4-6(5)8;/h1-4H;
InChIKeyDWGUVJDIRHBTTJ-UHFFFAOYSA-N
MW163.94 g/mol
LogP0.25
Rot. Bonds

About cyclohexa-3,5-diene-1,2-dione;iron

cyclohexa-3,5-diene-1,2-dione;iron (PubChem CID 67784673) has the molecular formula C6H4FeO2 and a molecular weight of 163.94 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;iron.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;iron
PubChem CID67784673
Molecular FormulaC6H4FeO2
Molecular Weight163.94 g/mol
Exact Mass163.96
IUPAC Namecyclohexa-3,5-diene-1,2-dione;iron
SMILESO=C1C=CC=CC1=O.[Fe]
InChIInChI=1S/C6H4O2.Fe/c7-5-3-1-2-4-6(5)8;/h1-4H;
InChIKeyDWGUVJDIRHBTTJ-UHFFFAOYSA-N
XLogP0.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.94
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione;iron?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;iron (CID 67784673) is cyclohexa-3,5-diene-1,2-dione;iron.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;iron?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;iron is O=C1C=CC=CC1=O.[Fe].
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;iron?
The InChIKey is DWGUVJDIRHBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.Fe/c7-5-3-1-2-4-6(5)8;/h1-4H;.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;iron?
cyclohexa-3,5-diene-1,2-dione;iron has a molecular weight of 163.94 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione;iron is sourced from PubChem (CID 67784673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).