2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride

C7H12Cl3Ti- — CID 173474544

IUPAC2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;
InChIKeyWVJTYIBIOQEFMS-UHFFFAOYSA-N
MW250.40 g/mol
LogP3.35
Rot. Bonds1

About 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride

2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride (PubChem CID 173474544) has the molecular formula C7H12Cl3Ti- and a molecular weight of 250.40 g/mol. Its IUPAC name is 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride.

Molecular Properties

Compound Name2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
PubChem CID173474544
Molecular FormulaC7H12Cl3Ti-
Molecular Weight250.40 g/mol
Exact Mass248.95
IUPAC Name2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride
SMILESCCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;
InChIKeyWVJTYIBIOQEFMS-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 53.35
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-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The IUPAC name of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride (CID 173474544) is 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride.
What is the SMILES notation for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The canonical SMILES for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride is CCC1=CC[C-]=C1.Cl.Cl.Cl.[Ti].
What is the InChIKey of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
The InChIKey is WVJTYIBIOQEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9.3ClH.Ti/c1-2-7-5-3-4-6-7;;;;/h5-6H,2-3H2,1H3;3*1H;/q-1;;;;.
What are the key properties of 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride?
2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride has a molecular weight of 250.40 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta-1,3-diene;titanium;trihydrochloride is sourced from PubChem (CID 173474544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).