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

C10H10FeO4 — CID 11054044

IUPACcarbon monoxide;iron;1-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H10O.3CO.Fe/c1-8-7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyIUDYMZRQWURYNK-UHFFFAOYSA-N
MW250.03 g/mol
LogP1.75
Rot. Bonds1

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

carbon monoxide;iron;1-methoxycyclohexa-1,3-diene (PubChem CID 11054044) has the molecular formula C10H10FeO4 and a molecular weight of 250.03 g/mol. Its IUPAC name is carbon monoxide;iron;1-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Namecarbon monoxide;iron;1-methoxycyclohexa-1,3-diene
PubChem CID11054044
Molecular FormulaC10H10FeO4
Molecular Weight250.03 g/mol
Exact Mass249.99
IUPAC Namecarbon monoxide;iron;1-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H10O.3CO.Fe/c1-8-7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyIUDYMZRQWURYNK-UHFFFAOYSA-N
XLogP1.75
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.03
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;1-methoxycyclohexa-1,3-diene?
The IUPAC name of carbon monoxide;iron;1-methoxycyclohexa-1,3-diene (CID 11054044) is carbon monoxide;iron;1-methoxycyclohexa-1,3-diene.
What is the SMILES notation for carbon monoxide;iron;1-methoxycyclohexa-1,3-diene?
The canonical SMILES for carbon monoxide;iron;1-methoxycyclohexa-1,3-diene is COC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;1-methoxycyclohexa-1,3-diene?
The InChIKey is IUDYMZRQWURYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O.3CO.Fe/c1-8-7-5-3-2-4-6-7;3*1-2;/h2-3,5H,4,6H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;1-methoxycyclohexa-1,3-diene?
carbon monoxide;iron;1-methoxycyclohexa-1,3-diene has a molecular weight of 250.03 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;1-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 11054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).