carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate

C12H12FeO5 — CID 14469492

IUPACcarbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H12O2.3CO.Fe/c1-11-9(10)8-6-4-2-3-5-7-8;3*1-2;/h2,4,6H,3,5,7H2,1H3;;;;
InChIKeyUEFVWHFEJIKFHE-UHFFFAOYSA-N
MW292.07 g/mol
LogP1.71
Rot. Bonds1

About carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate

carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate (PubChem CID 14469492) has the molecular formula C12H12FeO5 and a molecular weight of 292.07 g/mol. Its IUPAC name is carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate
PubChem CID14469492
Molecular FormulaC12H12FeO5
Molecular Weight292.07 g/mol
Exact Mass292.00
IUPAC Namecarbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H12O2.3CO.Fe/c1-11-9(10)8-6-4-2-3-5-7-8;3*1-2;/h2,4,6H,3,5,7H2,1H3;;;;
InChIKeyUEFVWHFEJIKFHE-UHFFFAOYSA-N
XLogP1.71
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.07
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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;methyl cyclohepta-1,3-diene-1-carboxylate?
The IUPAC name of carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate (CID 14469492) is carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate.
What is the SMILES notation for carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate?
The canonical SMILES for carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate?
The InChIKey is UEFVWHFEJIKFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.3CO.Fe/c1-11-9(10)8-6-4-2-3-5-7-8;3*1-2;/h2,4,6H,3,5,7H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate?
carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate has a molecular weight of 292.07 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl cyclohepta-1,3-diene-1-carboxylate is sourced from PubChem (CID 14469492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).