carbonocyanidic acid;iron

C2HFe2NO2 — CID 87844648

IUPACcarbonocyanidic acid;iron
SMILESN#CC(=O)O.[Fe].[Fe]
InChIInChI=1S/C2HNO2.2Fe/c3-1-2(4)5;;/h(H,4,5);;
InChIKeyUIRWLUSXOWTEPW-UHFFFAOYSA-N
MW182.72 g/mol
LogP-0.41
Rot. Bonds

About carbonocyanidic acid;iron

carbonocyanidic acid;iron (PubChem CID 87844648) has the molecular formula C2HFe2NO2 and a molecular weight of 182.72 g/mol. Its IUPAC name is carbonocyanidic acid;iron.

Molecular Properties

Compound Namecarbonocyanidic acid;iron
PubChem CID87844648
Molecular FormulaC2HFe2NO2
Molecular Weight182.72 g/mol
Exact Mass182.87
IUPAC Namecarbonocyanidic acid;iron
SMILESN#CC(=O)O.[Fe].[Fe]
InChIInChI=1S/C2HNO2.2Fe/c3-1-2(4)5;;/h(H,4,5);;
InChIKeyUIRWLUSXOWTEPW-UHFFFAOYSA-N
XLogP-0.41
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.72
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonocyanidic acid;iron?
The IUPAC name of carbonocyanidic acid;iron (CID 87844648) is carbonocyanidic acid;iron.
What is the SMILES notation for carbonocyanidic acid;iron?
The canonical SMILES for carbonocyanidic acid;iron is N#CC(=O)O.[Fe].[Fe].
What is the InChIKey of carbonocyanidic acid;iron?
The InChIKey is UIRWLUSXOWTEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HNO2.2Fe/c3-1-2(4)5;;/h(H,4,5);;.
What are the key properties of carbonocyanidic acid;iron?
carbonocyanidic acid;iron has a molecular weight of 182.72 g/mol, XLogP of -0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonocyanidic acid;iron is sourced from PubChem (CID 87844648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).