bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride

C12H14ClZr- — CID 22619663

IUPACbis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Zr+2]
InChIInChI=1S/2C6H7.ClH.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H;/q2*-1;;+2/p-1
InChIKeyMLNVHBUESMIVKA-UHFFFAOYSA-M
MW284.92 g/mol
LogP0.39
Rot. Bonds

About bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride

bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride (PubChem CID 22619663) has the molecular formula C12H14ClZr- and a molecular weight of 284.92 g/mol. Its IUPAC name is bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride.

Molecular Properties

Compound Namebis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride
PubChem CID22619663
Molecular FormulaC12H14ClZr-
Molecular Weight284.92 g/mol
Exact Mass282.98
IUPAC Namebis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride
SMILESCC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Zr+2]
InChIInChI=1S/2C6H7.ClH.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H;/q2*-1;;+2/p-1
InChIKeyMLNVHBUESMIVKA-UHFFFAOYSA-M
XLogP0.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.92
LogP ≤ 50.39
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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Related Compounds

manganese(2+);2-methylcyclopenta-1,3-diene;chloride
CID 23039190
methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 22027318
carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 174253848
chromium;2-methylcyclopenta-1,3-diene
CID 173304853
hafnium;2-methylcyclopenta-1,3-diene
CID 173074070
2-methylcyclopenta-1,3-diene;scandium
CID 174626316
manganese;2-methylcyclopenta-1,3-diene
CID 67103355
CID 173398279
CID 173398279
carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)
CID 22670313
carbanide;bis(2-methylcyclopenta-1,3-diene);titanium(4+)
CID 21256036
hydride;bis(2-methylcyclopenta-1,3-diene);tantalum(2+)
CID 173032575
CID 173115631
CID 173115631

Frequently Asked Questions

What is the IUPAC name of bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride?
The IUPAC name of bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride (CID 22619663) is bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride.
What is the SMILES notation for bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride?
The canonical SMILES for bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride is CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Cl-].[Zr+2].
What is the InChIKey of bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride?
The InChIKey is MLNVHBUESMIVKA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H7.ClH.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H;/q2*-1;;+2/p-1.
What are the key properties of bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride?
bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride has a molecular weight of 284.92 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylcyclopenta-1,3-diene);zirconium(2+);chloride is sourced from PubChem (CID 22619663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).