3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride

C12H17Cl2Zr — CID 159541256

IUPAC3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC(C)Cc1cc(C2CC2)c[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H17.2ClH.Zr/c1-9(2)7-10-3-4-12(8-10)11-5-6-11;;;/h3-4,8-9,11H,5-7H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyQIXFDCPBJYBTMH-UHFFFAOYSA-L
MW323.40 g/mol
LogP-2.51
Rot. Bonds3

About 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride

3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride (PubChem CID 159541256) has the molecular formula C12H17Cl2Zr and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride
PubChem CID159541256
Molecular FormulaC12H17Cl2Zr
Molecular Weight323.40 g/mol
Exact Mass320.98
IUPAC Name3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride
SMILESCC(C)Cc1cc(C2CC2)c[cH-]1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H17.2ClH.Zr/c1-9(2)7-10-3-4-12(8-10)11-5-6-11;;;/h3-4,8-9,11H,5-7H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyQIXFDCPBJYBTMH-UHFFFAOYSA-L
XLogP-2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-2.51
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 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The IUPAC name of 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride (CID 159541256) is 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride.
What is the SMILES notation for 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The canonical SMILES for 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride is CC(C)Cc1cc(C2CC2)c[cH-]1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
The InChIKey is QIXFDCPBJYBTMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H17.2ClH.Zr/c1-9(2)7-10-3-4-12(8-10)11-5-6-11;;;/h3-4,8-9,11H,5-7H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride?
3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride has a molecular weight of 323.40 g/mol, XLogP of -2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-methylpropyl)cyclopenta-1,3-diene;zirconium(3+);dichloride is sourced from PubChem (CID 159541256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).