2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

C9H13Cl2Zr- — CID 157129836

IUPAC2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1cc[cH-]c1.[Cl-].[Cl-]
InChIInChI=1S/C6H7.C3H6.2ClH.Zr/c1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyAOEJYXCQDIGJLV-UHFFFAOYSA-L
MW283.33 g/mol
LogP-3.53
Rot. Bonds

About 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride

2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 157129836) has the molecular formula C9H13Cl2Zr- and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
PubChem CID157129836
Molecular FormulaC9H13Cl2Zr-
Molecular Weight283.33 g/mol
Exact Mass280.94
IUPAC Name2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1cc[cH-]c1.[Cl-].[Cl-]
InChIInChI=1S/C6H7.C3H6.2ClH.Zr/c1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyAOEJYXCQDIGJLV-UHFFFAOYSA-L
XLogP-3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-3.53
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 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride (CID 157129836) is 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].Cc1cc[cH-]c1.[Cl-].[Cl-].
What is the InChIKey of 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is AOEJYXCQDIGJLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H7.C3H6.2ClH.Zr/c1-6-4-2-3-5-6;1-3-2;;;/h2-5H,1H3;1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride?
2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 283.33 g/mol, XLogP of -3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 157129836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).