2-butylcyclopenta-1,3-diene;titanium(3+);dichloride

C9H13Cl2Ti — CID 87550907

IUPAC2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C9H13.2ClH.Ti/c1-2-3-6-9-7-4-5-8-9;;;/h4,7H,2-3,5-6H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyXBYRFYVGSNYAAB-UHFFFAOYSA-L
MW239.98 g/mol
LogP-3.13
Rot. Bonds3

About 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride

2-butylcyclopenta-1,3-diene;titanium(3+);dichloride (PubChem CID 87550907) has the molecular formula C9H13Cl2Ti and a molecular weight of 239.98 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
PubChem CID87550907
Molecular FormulaC9H13Cl2Ti
Molecular Weight239.98 g/mol
Exact Mass238.99
IUPAC Name2-butylcyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C9H13.2ClH.Ti/c1-2-3-6-9-7-4-5-8-9;;;/h4,7H,2-3,5-6H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyXBYRFYVGSNYAAB-UHFFFAOYSA-L
XLogP-3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.98
LogP ≤ 5-3.13
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-butylcyclopenta-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride (CID 87550907) is 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride is CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride?
The InChIKey is XBYRFYVGSNYAAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13.2ClH.Ti/c1-2-3-6-9-7-4-5-8-9;;;/h4,7H,2-3,5-6H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride?
2-butylcyclopenta-1,3-diene;titanium(3+);dichloride has a molecular weight of 239.98 g/mol, XLogP of -3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87550907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).