carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one

C10H8FeO5 — CID 10890719

IUPACcarbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CCC(=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H8O2.3CO.Fe/c1-9-7-4-2-6(8)3-5-7;3*1-2;/h2,4-5H,3H2,1H3;;;;
InChIKeyYGYOBDBKVFDBQS-UHFFFAOYSA-N
MW264.01 g/mol
LogP0.93
Rot. Bonds1

About carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one

carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one (PubChem CID 10890719) has the molecular formula C10H8FeO5 and a molecular weight of 264.01 g/mol. Its IUPAC name is carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namecarbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one
PubChem CID10890719
Molecular FormulaC10H8FeO5
Molecular Weight264.01 g/mol
Exact Mass263.97
IUPAC Namecarbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CCC(=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H8O2.3CO.Fe/c1-9-7-4-2-6(8)3-5-7;3*1-2;/h2,4-5H,3H2,1H3;;;;
InChIKeyYGYOBDBKVFDBQS-UHFFFAOYSA-N
XLogP0.93
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.01
LogP ≤ 50.93
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;4-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one (CID 10890719) is carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one is COC1=CCC(=O)C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is YGYOBDBKVFDBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.3CO.Fe/c1-9-7-4-2-6(8)3-5-7;3*1-2;/h2,4-5H,3H2,1H3;;;;.
What are the key properties of carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one?
carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 264.01 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;4-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10890719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).