benzene;iron;tetrahydrate

C6H13FeO4- — CID 166063393

IUPACbenzene;iron;tetrahydrate
SMILESO.O.O.O.[Fe].[c-]1ccccc1
InChIInChI=1S/C6H5.Fe.4H2O/c1-2-4-6-5-3-1;;;;;/h1-5H;;4*1H2/q-1;;;;;
InChIKeyQFGBYBXQUHCZER-UHFFFAOYSA-N
MW205.01 g/mol
LogP-1.81
Rot. Bonds

About benzene;iron;tetrahydrate

benzene;iron;tetrahydrate (PubChem CID 166063393) has the molecular formula C6H13FeO4- and a molecular weight of 205.01 g/mol. Its IUPAC name is benzene;iron;tetrahydrate.

Molecular Properties

Compound Namebenzene;iron;tetrahydrate
PubChem CID166063393
Molecular FormulaC6H13FeO4-
Molecular Weight205.01 g/mol
Exact Mass205.02
IUPAC Namebenzene;iron;tetrahydrate
SMILESO.O.O.O.[Fe].[c-]1ccccc1
InChIInChI=1S/C6H5.Fe.4H2O/c1-2-4-6-5-3-1;;;;;/h1-5H;;4*1H2/q-1;;;;;
InChIKeyQFGBYBXQUHCZER-UHFFFAOYSA-N
XLogP-1.81
TPSA126.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 154082843
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CID 59092745

Frequently Asked Questions

What is the IUPAC name of benzene;iron;tetrahydrate?
The IUPAC name of benzene;iron;tetrahydrate (CID 166063393) is benzene;iron;tetrahydrate.
What is the SMILES notation for benzene;iron;tetrahydrate?
The canonical SMILES for benzene;iron;tetrahydrate is O.O.O.O.[Fe].[c-]1ccccc1.
What is the InChIKey of benzene;iron;tetrahydrate?
The InChIKey is QFGBYBXQUHCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.Fe.4H2O/c1-2-4-6-5-3-1;;;;;/h1-5H;;4*1H2/q-1;;;;;.
What are the key properties of benzene;iron;tetrahydrate?
benzene;iron;tetrahydrate has a molecular weight of 205.01 g/mol, XLogP of -1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;iron;tetrahydrate is sourced from PubChem (CID 166063393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).