1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride

C9H15Cl2Ti- — CID 87751868

IUPAC1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC1=C(CC)C[C-]=C1.Cl.Cl.[Ti]
InChIInChI=1S/C9H13.2ClH.Ti/c1-3-8-6-5-7-9(8)4-2;;;/h6H,3-4,7H2,1-2H3;2*1H;/q-1;;;
InChIKeyPDWHTGOZOXDSPZ-UHFFFAOYSA-N
MW241.99 g/mol
LogP3.71
Rot. Bonds2

About 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride

1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride (PubChem CID 87751868) has the molecular formula C9H15Cl2Ti- and a molecular weight of 241.99 g/mol. Its IUPAC name is 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride.

Molecular Properties

Compound Name1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride
PubChem CID87751868
Molecular FormulaC9H15Cl2Ti-
Molecular Weight241.99 g/mol
Exact Mass241.00
IUPAC Name1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride
SMILESCCC1=C(CC)C[C-]=C1.Cl.Cl.[Ti]
InChIInChI=1S/C9H13.2ClH.Ti/c1-3-8-6-5-7-9(8)4-2;;;/h6H,3-4,7H2,1-2H3;2*1H;/q-1;;;
InChIKeyPDWHTGOZOXDSPZ-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.99
LogP ≤ 53.71
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 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The IUPAC name of 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride (CID 87751868) is 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride.
What is the SMILES notation for 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The canonical SMILES for 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride is CCC1=C(CC)C[C-]=C1.Cl.Cl.[Ti].
What is the InChIKey of 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride?
The InChIKey is PDWHTGOZOXDSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.2ClH.Ti/c1-3-8-6-5-7-9(8)4-2;;;/h6H,3-4,7H2,1-2H3;2*1H;/q-1;;;.
What are the key properties of 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride?
1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride has a molecular weight of 241.99 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylcyclopenta-1,3-diene;titanium;dihydrochloride is sourced from PubChem (CID 87751868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).