About carbon monoxide;iron;iron(2+);methanone
carbon monoxide;iron;iron(2+);methanone (PubChem CID 22836418) has the molecular formula C12H2Fe3O12
and a molecular weight of 505.67 g/mol. Its IUPAC name is carbon monoxide;iron;iron(2+);methanone.
Molecular Properties
| Compound Name | carbon monoxide;iron;iron(2+);methanone |
|---|
| PubChem CID | 22836418 |
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| Molecular Formula | C12H2Fe3O12 |
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| Molecular Weight | 505.67 g/mol |
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| Exact Mass | 505.76 |
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| IUPAC Name | carbon monoxide;iron;iron(2+);methanone |
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| SMILES | [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH-]=O.[Fe+2].[Fe].[Fe] |
|---|
| InChI | InChI=1S/2CHO.10CO.3Fe/c12*1-2;;;/h2*1H;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;+2 |
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| InChIKey | QKQDOULBEQSQOZ-UHFFFAOYSA-N |
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| XLogP | -0.93 |
|---|
| TPSA | 233.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.67 |
| LogP ≤ 5 | -0.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbon monoxide;iron;iron(2+);methanone?
The IUPAC name of carbon monoxide;iron;iron(2+);methanone (CID 22836418) is carbon monoxide;iron;iron(2+);methanone.
What is the SMILES notation for carbon monoxide;iron;iron(2+);methanone?
The canonical SMILES for carbon monoxide;iron;iron(2+);methanone is [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH-]=O.[Fe+2].[Fe].[Fe].
What is the InChIKey of carbon monoxide;iron;iron(2+);methanone?
The InChIKey is QKQDOULBEQSQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2CHO.10CO.3Fe/c12*1-2;;;/h2*1H;;;;;;;;;;;;;/q2*-1;;;;;;;;;;;;;+2.
What are the key properties of carbon monoxide;iron;iron(2+);methanone?
carbon monoxide;iron;iron(2+);methanone has a molecular weight of 505.67 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;iron(2+);methanone is sourced from PubChem (CID 22836418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).