carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron

C11H10FeO4 — CID 11043549

IUPACcarbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
SMILESCC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O.3CO.Fe/c1-7(9)8-5-3-2-4-6-8;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyDHSMMAILZSNATR-UHFFFAOYSA-N
MW262.04 g/mol
LogP1.74
Rot. Bonds1

About carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron

carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron (PubChem CID 11043549) has the molecular formula C11H10FeO4 and a molecular weight of 262.04 g/mol. Its IUPAC name is carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron.

Molecular Properties

Compound Namecarbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
PubChem CID11043549
Molecular FormulaC11H10FeO4
Molecular Weight262.04 g/mol
Exact Mass261.99
IUPAC Namecarbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
SMILESCC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C8H10O.3CO.Fe/c1-7(9)8-5-3-2-4-6-8;3*1-2;/h2-3,5H,4,6H2,1H3;;;;
InChIKeyDHSMMAILZSNATR-UHFFFAOYSA-N
XLogP1.74
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.04
LogP ≤ 51.74
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'}

Analyze carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron?
The IUPAC name of carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron (CID 11043549) is carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron.
What is the SMILES notation for carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron?
The canonical SMILES for carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron is CC(=O)C1=CC=CCC1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron?
The InChIKey is DHSMMAILZSNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.3CO.Fe/c1-7(9)8-5-3-2-4-6-8;3*1-2;/h2-3,5H,4,6H2,1H3;;;;.
What are the key properties of carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron?
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron has a molecular weight of 262.04 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron is sourced from PubChem (CID 11043549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).