bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate

C10H12Cl2OZr — CID 172805895

IUPACbis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate
SMILESO.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2ClH.H2O.Zr/c2*1-2-4-5-3-1;;;;/h2*1-5H;2*1H;1H2;/q2*-1;;;;+4/p-2
InChIKeyMFISJXKGWDYYPS-UHFFFAOYSA-L
MW310.34 g/mol
LogP-4.01
Rot. Bonds

About bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate

bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate (PubChem CID 172805895) has the molecular formula C10H12Cl2OZr and a molecular weight of 310.34 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate
PubChem CID172805895
Molecular FormulaC10H12Cl2OZr
Molecular Weight310.34 g/mol
Exact Mass307.93
IUPAC Namebis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate
SMILESO.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2ClH.H2O.Zr/c2*1-2-4-5-3-1;;;;/h2*1-5H;2*1H;1H2;/q2*-1;;;;+4/p-2
InChIKeyMFISJXKGWDYYPS-UHFFFAOYSA-L
XLogP-4.01
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-4.01
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 bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate?
The IUPAC name of bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate (CID 172805895) is bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate.
What is the SMILES notation for bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate?
The canonical SMILES for bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate is O.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate?
The InChIKey is MFISJXKGWDYYPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.2ClH.H2O.Zr/c2*1-2-4-5-3-1;;;;/h2*1-5H;2*1H;1H2;/q2*-1;;;;+4/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate?
bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate has a molecular weight of 310.34 g/mol, XLogP of -4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);zirconium(4+);dichloride;hydrate is sourced from PubChem (CID 172805895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).