bis(2-bromo-2-methylpropanoate);iron;hydrate

C8H14Br2Fe2O5-2 — CID 139249335

IUPACbis(2-bromo-2-methylpropanoate);iron;hydrate
SMILESCC(C)(Br)C(=O)[O-].CC(C)(Br)C(=O)[O-].O.[Fe].[Fe]
InChIInChI=1S/2C4H7BrO2.2Fe.H2O/c2*1-4(2,5)3(6)7;;;/h2*1-2H3,(H,6,7);;;1H2/p-2
InChIKeyLMQJOYWBYFMWIG-UHFFFAOYSA-L
MW461.69 g/mol
LogP-1.01
Rot. Bonds2

About bis(2-bromo-2-methylpropanoate);iron;hydrate

bis(2-bromo-2-methylpropanoate);iron;hydrate (PubChem CID 139249335) has the molecular formula C8H14Br2Fe2O5-2 and a molecular weight of 461.69 g/mol. Its IUPAC name is bis(2-bromo-2-methylpropanoate);iron;hydrate.

Molecular Properties

Compound Namebis(2-bromo-2-methylpropanoate);iron;hydrate
PubChem CID139249335
Molecular FormulaC8H14Br2Fe2O5-2
Molecular Weight461.69 g/mol
Exact Mass459.79
IUPAC Namebis(2-bromo-2-methylpropanoate);iron;hydrate
SMILESCC(C)(Br)C(=O)[O-].CC(C)(Br)C(=O)[O-].O.[Fe].[Fe]
InChIInChI=1S/2C4H7BrO2.2Fe.H2O/c2*1-4(2,5)3(6)7;;;/h2*1-2H3,(H,6,7);;;1H2/p-2
InChIKeyLMQJOYWBYFMWIG-UHFFFAOYSA-L
XLogP-1.01
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.69
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-bromo-2-methylpropanoate);iron;hydrate?
The IUPAC name of bis(2-bromo-2-methylpropanoate);iron;hydrate (CID 139249335) is bis(2-bromo-2-methylpropanoate);iron;hydrate.
What is the SMILES notation for bis(2-bromo-2-methylpropanoate);iron;hydrate?
The canonical SMILES for bis(2-bromo-2-methylpropanoate);iron;hydrate is CC(C)(Br)C(=O)[O-].CC(C)(Br)C(=O)[O-].O.[Fe].[Fe].
What is the InChIKey of bis(2-bromo-2-methylpropanoate);iron;hydrate?
The InChIKey is LMQJOYWBYFMWIG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H7BrO2.2Fe.H2O/c2*1-4(2,5)3(6)7;;;/h2*1-2H3,(H,6,7);;;1H2/p-2.
What are the key properties of bis(2-bromo-2-methylpropanoate);iron;hydrate?
bis(2-bromo-2-methylpropanoate);iron;hydrate has a molecular weight of 461.69 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromo-2-methylpropanoate);iron;hydrate is sourced from PubChem (CID 139249335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).