5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride

C8H11Cl2Zr — CID 175833088

IUPAC5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCC[c-]1cccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C8H11.2ClH.Zr/c1-2-5-8-6-3-4-7-8;;;/h3-4,6-7H,2,5H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyPENMQGGQJJTBQI-UHFFFAOYSA-L
MW269.31 g/mol
LogP-3.64
Rot. Bonds2

About 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride

5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 175833088) has the molecular formula C8H11Cl2Zr and a molecular weight of 269.31 g/mol. Its IUPAC name is 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID175833088
Molecular FormulaC8H11Cl2Zr
Molecular Weight269.31 g/mol
Exact Mass266.93
IUPAC Name5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCCC[c-]1cccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C8H11.2ClH.Zr/c1-2-5-8-6-3-4-7-8;;;/h3-4,6-7H,2,5H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyPENMQGGQJJTBQI-UHFFFAOYSA-L
XLogP-3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-3.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride (CID 175833088) is 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride is CCC[c-]1cccc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is PENMQGGQJJTBQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11.2ClH.Zr/c1-2-5-8-6-3-4-7-8;;;/h3-4,6-7H,2,5H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride?
5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 269.31 g/mol, XLogP of -3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylcyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 175833088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).