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

C11H10FeO5 — CID 12829786

IUPACcarbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O2.3CO.Fe/c1-10-8(9)7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyAPFVIHAIMAFATP-UHFFFAOYSA-N
MW278.04 g/mol
LogP1.32
Rot. Bonds1

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

carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate (PubChem CID 12829786) has the molecular formula C11H10FeO5 and a molecular weight of 278.04 g/mol. Its IUPAC name is carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate
PubChem CID12829786
Molecular FormulaC11H10FeO5
Molecular Weight278.04 g/mol
Exact Mass277.99
IUPAC Namecarbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O2.3CO.Fe/c1-10-8(9)7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyAPFVIHAIMAFATP-UHFFFAOYSA-N
XLogP1.32
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.04
LogP ≤ 51.32
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 cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate (CID 12829786) is carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is APFVIHAIMAFATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.3CO.Fe/c1-10-8(9)7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate?
carbon monoxide;iron;methyl cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 278.04 g/mol, XLogP of 1.32, 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 cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 12829786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).