cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron

C12H8FeO-6 — CID 11985923

IUPACcyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron
SMILESCC(=O)[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C7H7O.C5H.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1H;/q-1;-5;
InChIKeyZDDGVIVIYYQJHA-UHFFFAOYSA-N
MW224.04 g/mol
LogP2.21
Rot. Bonds1

About cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron

cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron (PubChem CID 11985923) has the molecular formula C12H8FeO-6 and a molecular weight of 224.04 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron
PubChem CID11985923
Molecular FormulaC12H8FeO-6
Molecular Weight224.04 g/mol
Exact Mass224.00
IUPAC Namecyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron
SMILESCC(=O)[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1
InChIInChI=1S/C7H7O.C5H.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1H;/q-1;-5;
InChIKeyZDDGVIVIYYQJHA-UHFFFAOYSA-N
XLogP2.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.04
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron?
The IUPAC name of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron (CID 11985923) is cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron.
What is the SMILES notation for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron?
The canonical SMILES for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron is CC(=O)[c-]1cccc1.[Fe].[c-]1[c-][c-][cH-][c-]1.
What is the InChIKey of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron?
The InChIKey is ZDDGVIVIYYQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O.C5H.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;/h2-5H,1H3;1H;/q-1;-5;.
What are the key properties of cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron?
cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron has a molecular weight of 224.04 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-cyclopenta-2,4-dien-1-ylethanone;iron is sourced from PubChem (CID 11985923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).