dibromoiron;methanone

C4H4Br2FeO4-4 — CID 87860495

IUPACdibromoiron;methanone
SMILESBr[Fe]Br.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/4CHO.2BrH.Fe/c4*1-2;;;/h4*1H;2*1H;/q4*-1;;;+2/p-2
InChIKeyBQTHWAWNMRXNRR-UHFFFAOYSA-L
MW331.73 g/mol
LogP0.59
Rot. Bonds

About dibromoiron;methanone

dibromoiron;methanone (PubChem CID 87860495) has the molecular formula C4H4Br2FeO4-4 and a molecular weight of 331.73 g/mol. Its IUPAC name is dibromoiron;methanone.

Molecular Properties

Compound Namedibromoiron;methanone
PubChem CID87860495
Molecular FormulaC4H4Br2FeO4-4
Molecular Weight331.73 g/mol
Exact Mass329.78
IUPAC Namedibromoiron;methanone
SMILESBr[Fe]Br.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O
InChIInChI=1S/4CHO.2BrH.Fe/c4*1-2;;;/h4*1H;2*1H;/q4*-1;;;+2/p-2
InChIKeyBQTHWAWNMRXNRR-UHFFFAOYSA-L
XLogP0.59
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibromoiron;methanone?
The IUPAC name of dibromoiron;methanone (CID 87860495) is dibromoiron;methanone.
What is the SMILES notation for dibromoiron;methanone?
The canonical SMILES for dibromoiron;methanone is Br[Fe]Br.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.
What is the InChIKey of dibromoiron;methanone?
The InChIKey is BQTHWAWNMRXNRR-UHFFFAOYSA-L. The full InChI is InChI=1S/4CHO.2BrH.Fe/c4*1-2;;;/h4*1H;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of dibromoiron;methanone?
dibromoiron;methanone has a molecular weight of 331.73 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibromoiron;methanone is sourced from PubChem (CID 87860495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).