carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)

C9H16Zr — CID 22670313

IUPACcarbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)
SMILESCC1=[C-]CC=C1.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C6H7.3CH3.Zr/c1-6-4-2-3-5-6;;;;/h2,4H,3H2,1H3;3*1H3;/q4*-1;+4
InChIKeyZETFZACIPNJPKZ-UHFFFAOYSA-N
MW215.45 g/mol
LogP3.04
Rot. Bonds

About carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)

carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+) (PubChem CID 22670313) has the molecular formula C9H16Zr and a molecular weight of 215.45 g/mol. Its IUPAC name is carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+).

Molecular Properties

Compound Namecarbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)
PubChem CID22670313
Molecular FormulaC9H16Zr
Molecular Weight215.45 g/mol
Exact Mass214.03
IUPAC Namecarbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)
SMILESCC1=[C-]CC=C1.[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C6H7.3CH3.Zr/c1-6-4-2-3-5-6;;;;/h2,4H,3H2,1H3;3*1H3;/q4*-1;+4
InChIKeyZETFZACIPNJPKZ-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.45
LogP ≤ 53.04
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 carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)?
The IUPAC name of carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+) (CID 22670313) is carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+).
What is the SMILES notation for carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)?
The canonical SMILES for carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+) is CC1=[C-]CC=C1.[CH3-].[CH3-].[CH3-].[Zr+4].
What is the InChIKey of carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)?
The InChIKey is ZETFZACIPNJPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7.3CH3.Zr/c1-6-4-2-3-5-6;;;;/h2,4H,3H2,1H3;3*1H3;/q4*-1;+4.
What are the key properties of carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+)?
carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+) has a molecular weight of 215.45 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-methylcyclopenta-1,3-diene;zirconium(4+) is sourced from PubChem (CID 22670313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).