bis(cyclopenta-1,3-diene);iron(4+);methanone

C12H12FeO2 — CID 174626871

IUPACbis(cyclopenta-1,3-diene);iron(4+);methanone
SMILES[CH-]=O.[CH-]=O.[Fe+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2CHO.Fe/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*1H;/q4*-1;+4
InChIKeySALWUNQDUSYTGL-UHFFFAOYSA-N
MW244.07 g/mol
LogP2.26
Rot. Bonds

About bis(cyclopenta-1,3-diene);iron(4+);methanone

bis(cyclopenta-1,3-diene);iron(4+);methanone (PubChem CID 174626871) has the molecular formula C12H12FeO2 and a molecular weight of 244.07 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);iron(4+);methanone.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);iron(4+);methanone
PubChem CID174626871
Molecular FormulaC12H12FeO2
Molecular Weight244.07 g/mol
Exact Mass244.02
IUPAC Namebis(cyclopenta-1,3-diene);iron(4+);methanone
SMILES[CH-]=O.[CH-]=O.[Fe+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2CHO.Fe/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*1H;/q4*-1;+4
InChIKeySALWUNQDUSYTGL-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopenta-1,3-diene);bis(iron(3+));methanone
CID 174994581
carbon monoxide;bis(cyclopenta-1,3-diene);bis(iron(2+));methanone
CID 44630214
cyclopenta-1,3-diene;2-methylpropane;zirconium(2+)
CID 154420530
cyclopenta-1,3-diene;ethane;hydride;methanone;tungsten
CID 175527231
bis(cyclopenta-1,3-diene);nickel
CID 25199994
bis(cyclopenta-1,3-diene);uranium(2+)
CID 154419061
cobalt;cyclopenta-1,3-diene
CID 25199992
bis(cyclopenta-1,3-diene);gold
CID 140990202
bis(cyclopenta-1,3-diene);ethane;iron(4+)
CID 151124336
carbanide;bis(cyclopenta-1,3-diene);zirconium(4+)
CID 72747194
carbanide;cyclopenta-1,3-diene;iron(3+)
CID 139939973
tetrakis(cyclopenta-1,3-diene);zirconium;zirconium(4+)
CID 161107864

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);iron(4+);methanone?
The IUPAC name of bis(cyclopenta-1,3-diene);iron(4+);methanone (CID 174626871) is bis(cyclopenta-1,3-diene);iron(4+);methanone.
What is the SMILES notation for bis(cyclopenta-1,3-diene);iron(4+);methanone?
The canonical SMILES for bis(cyclopenta-1,3-diene);iron(4+);methanone is [CH-]=O.[CH-]=O.[Fe+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);iron(4+);methanone?
The InChIKey is SALWUNQDUSYTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2CHO.Fe/c2*1-2-4-5-3-1;2*1-2;/h2*1-5H;2*1H;/q4*-1;+4.
What are the key properties of bis(cyclopenta-1,3-diene);iron(4+);methanone?
bis(cyclopenta-1,3-diene);iron(4+);methanone has a molecular weight of 244.07 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);iron(4+);methanone is sourced from PubChem (CID 174626871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).