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

C11H8FeO3 — CID 10944643

IUPACcarbon monoxide;1-ethynylcyclohexa-1,3-diene;iron
SMILESC#CC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H8.3CO.Fe/c1-2-8-6-4-3-5-7-8;3*1-2;/h1,3-4,6H,5,7H2;;;;
InChIKeyFEWAOJBFSZBZCX-UHFFFAOYSA-N
MW244.03 g/mol
LogP1.78
Rot. Bonds

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

carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron (PubChem CID 10944643) has the molecular formula C11H8FeO3 and a molecular weight of 244.03 g/mol. Its IUPAC name is carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron.

Molecular Properties

Compound Namecarbon monoxide;1-ethynylcyclohexa-1,3-diene;iron
PubChem CID10944643
Molecular FormulaC11H8FeO3
Molecular Weight244.03 g/mol
Exact Mass243.98
IUPAC Namecarbon monoxide;1-ethynylcyclohexa-1,3-diene;iron
SMILESC#CC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H8.3CO.Fe/c1-2-8-6-4-3-5-7-8;3*1-2;/h1,3-4,6H,5,7H2;;;;
InChIKeyFEWAOJBFSZBZCX-UHFFFAOYSA-N
XLogP1.78
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.03
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 11621820
ethane;1-methylcyclohexa-1,3-diene
CID 91025584
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1-cyclodeca-1,3-dien-1-ylcyclodeca-1,3-diene
CID 54521470
1-bromocyclohexa-1,3-diene;ethane
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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron?
The IUPAC name of carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron (CID 10944643) is carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron.
What is the SMILES notation for carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron?
The canonical SMILES for carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron is C#CC1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron?
The InChIKey is FEWAOJBFSZBZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.3CO.Fe/c1-2-8-6-4-3-5-7-8;3*1-2;/h1,3-4,6H,5,7H2;;;;.
What are the key properties of carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron?
carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron has a molecular weight of 244.03 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron is sourced from PubChem (CID 10944643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).