butane;zirconium(4+);dichloride

C8H18Cl2Zr — CID 87374724

IUPACbutane;zirconium(4+);dichloride
SMILES[CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C4H9.2ClH.Zr/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZMBHMLRUXWJXCE-UHFFFAOYSA-L
MW276.36 g/mol
LogP-2.75
Rot. Bonds2

About butane;zirconium(4+);dichloride

butane;zirconium(4+);dichloride (PubChem CID 87374724) has the molecular formula C8H18Cl2Zr and a molecular weight of 276.36 g/mol. Its IUPAC name is butane;zirconium(4+);dichloride.

Molecular Properties

Compound Namebutane;zirconium(4+);dichloride
PubChem CID87374724
Molecular FormulaC8H18Cl2Zr
Molecular Weight276.36 g/mol
Exact Mass273.98
IUPAC Namebutane;zirconium(4+);dichloride
SMILES[CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C4H9.2ClH.Zr/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZMBHMLRUXWJXCE-UHFFFAOYSA-L
XLogP-2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-2.75
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 butane;zirconium(4+);dichloride?
The IUPAC name of butane;zirconium(4+);dichloride (CID 87374724) is butane;zirconium(4+);dichloride.
What is the SMILES notation for butane;zirconium(4+);dichloride?
The canonical SMILES for butane;zirconium(4+);dichloride is [CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of butane;zirconium(4+);dichloride?
The InChIKey is ZMBHMLRUXWJXCE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C4H9.2ClH.Zr/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of butane;zirconium(4+);dichloride?
butane;zirconium(4+);dichloride has a molecular weight of 276.36 g/mol, XLogP of -2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;zirconium(4+);dichloride is sourced from PubChem (CID 87374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).