cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride

C8H10Cl3O2Ti-2 — CID 173140653

IUPACcyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride
SMILES[C-]1=CC=CC1.[CH2-]C(=O)OC.[Cl-].[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C5H5.C3H5O2.3ClH.Ti/c1-2-4-5-3-1;1-3(4)5-2;;;;/h1-3H,4H2;1H2,2H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyFAJKQPOVPSJABC-UHFFFAOYSA-K
MW292.39 g/mol
LogP-7.69
Rot. Bonds

About cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride

cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride (PubChem CID 173140653) has the molecular formula C8H10Cl3O2Ti-2 and a molecular weight of 292.39 g/mol. Its IUPAC name is cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride
PubChem CID173140653
Molecular FormulaC8H10Cl3O2Ti-2
Molecular Weight292.39 g/mol
Exact Mass290.92
IUPAC Namecyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride
SMILES[C-]1=CC=CC1.[CH2-]C(=O)OC.[Cl-].[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C5H5.C3H5O2.3ClH.Ti/c1-2-4-5-3-1;1-3(4)5-2;;;;/h1-3H,4H2;1H2,2H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyFAJKQPOVPSJABC-UHFFFAOYSA-K
XLogP-7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 5-7.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 173203380
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bis(cyclopenta-1,3-diene);rhodium(2+);chloride
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hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
bis(cyclopenta-1,3-diene);methyl hypochlorite;titanium(2+)
CID 87327815
cyclopenta-1,3-diene;bis(methanidyl(trimethyl)silane);titanium(3+)
CID 173151903
carbanide;cyclopenta-1,3-diene;manganese(3+);acetate
CID 67831747
cyclopenta-1,3-diene;N-ethylethanamine;titanium(3+);dichloride
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride?
The IUPAC name of cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride (CID 173140653) is cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride.
What is the SMILES notation for cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride?
The canonical SMILES for cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride is [C-]1=CC=CC1.[CH2-]C(=O)OC.[Cl-].[Cl-].[Cl-].[Ti+3].
What is the InChIKey of cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride?
The InChIKey is FAJKQPOVPSJABC-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H5.C3H5O2.3ClH.Ti/c1-2-4-5-3-1;1-3(4)5-2;;;;/h1-3H,4H2;1H2,2H3;3*1H;/q2*-1;;;;+3/p-3.
What are the key properties of cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride?
cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride has a molecular weight of 292.39 g/mol, XLogP of -7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;methyl acetate;titanium(3+);trichloride is sourced from PubChem (CID 173140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).