(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride

C12H11Cl2Zr — CID 162047875

IUPAC(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride
SMILESCC1=[C-]CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H11.2ClH.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;;;/h2-6,9H,8H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyAKVXPPVNEMXLJZ-UHFFFAOYSA-L
MW317.35 g/mol
LogP-2.77
Rot. Bonds1

About (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride

(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride (PubChem CID 162047875) has the molecular formula C12H11Cl2Zr and a molecular weight of 317.35 g/mol. Its IUPAC name is (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride.

Molecular Properties

Compound Name(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride
PubChem CID162047875
Molecular FormulaC12H11Cl2Zr
Molecular Weight317.35 g/mol
Exact Mass314.93
IUPAC Name(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride
SMILESCC1=[C-]CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C12H11.2ClH.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;;;/h2-6,9H,8H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyAKVXPPVNEMXLJZ-UHFFFAOYSA-L
XLogP-2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-2.77
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 (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride?
The IUPAC name of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride (CID 162047875) is (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride.
What is the SMILES notation for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride?
The canonical SMILES for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride is CC1=[C-]CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride?
The InChIKey is AKVXPPVNEMXLJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11.2ClH.Zr/c1-10-7-8-12(9-10)11-5-3-2-4-6-11;;;/h2-6,9H,8H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride?
(3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride has a molecular weight of 317.35 g/mol, XLogP of -2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopenta-1,3-dien-1-yl)benzene;zirconium(3+);dichloride is sourced from PubChem (CID 162047875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).