cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)

C12H11ClFeO — CID 50897018

IUPACcyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)
SMILESO=C(Cl)Cc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C7H6ClO.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2;1-5H;/q2*-1;+2
InChIKeyPKAPFDKZZNZWQK-UHFFFAOYSA-N
MW262.52 g/mol
LogP3.12
Rot. Bonds2

About cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)

cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) (PubChem CID 50897018) has the molecular formula C12H11ClFeO and a molecular weight of 262.52 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)
PubChem CID50897018
Molecular FormulaC12H11ClFeO
Molecular Weight262.52 g/mol
Exact Mass261.98
IUPAC Namecyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)
SMILESO=C(Cl)Cc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C7H6ClO.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2;1-5H;/q2*-1;+2
InChIKeyPKAPFDKZZNZWQK-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) 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 cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) (CID 50897018) is cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) is O=C(Cl)Cc1cc[cH-]c1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)?
The InChIKey is PKAPFDKZZNZWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClO.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2;1-5H;/q2*-1;+2.
What are the key properties of cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+)?
cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) has a molecular weight of 262.52 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2-cyclopenta-1,4-dien-1-ylacetyl chloride;iron(2+) is sourced from PubChem (CID 50897018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).