carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron

C11H12FeO5 — CID 12568775

IUPACcarbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron
SMILESCOC1=CCCC(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H12O2.3CO.Fe/c1-9-7-4-3-5-8(6-7)10-2;3*1-2;/h4,6H,3,5H2,1-2H3;;;;
InChIKeyWRMPJSXSNUVIJK-UHFFFAOYSA-N
MW280.06 g/mol
LogP1.73
Rot. Bonds2

About carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron

carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron (PubChem CID 12568775) has the molecular formula C11H12FeO5 and a molecular weight of 280.06 g/mol. Its IUPAC name is carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron
PubChem CID12568775
Molecular FormulaC11H12FeO5
Molecular Weight280.06 g/mol
Exact Mass280.00
IUPAC Namecarbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron
SMILESCOC1=CCCC(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H12O2.3CO.Fe/c1-9-7-4-3-5-8(6-7)10-2;3*1-2;/h4,6H,3,5H2,1-2H3;;;;
InChIKeyWRMPJSXSNUVIJK-UHFFFAOYSA-N
XLogP1.73
TPSA78.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.06
LogP ≤ 51.73
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;1,3-dimethoxycyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron (CID 12568775) is carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron is COC1=CCCC(OC)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron?
The InChIKey is WRMPJSXSNUVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.3CO.Fe/c1-9-7-4-3-5-8(6-7)10-2;3*1-2;/h4,6H,3,5H2,1-2H3;;;;.
What are the key properties of carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron?
carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron has a molecular weight of 280.06 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1,3-dimethoxycyclohexa-1,3-diene;iron is sourced from PubChem (CID 12568775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).