1,3-dimethylbenzene-2-ide;titanium(3+);dichloride

C8H9Cl2Ti — CID 87514740

IUPAC1,3-dimethylbenzene-2-ide;titanium(3+);dichloride
SMILESCc1[c-]c(C)ccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C8H9.2ClH.Ti/c1-7-4-3-5-8(2)6-7;;;/h3-5H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyWCNAKHCKLSLCDU-UHFFFAOYSA-L
MW223.93 g/mol
LogP-3.89
Rot. Bonds

About 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride

1,3-dimethylbenzene-2-ide;titanium(3+);dichloride (PubChem CID 87514740) has the molecular formula C8H9Cl2Ti and a molecular weight of 223.93 g/mol. Its IUPAC name is 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride.

Molecular Properties

Compound Name1,3-dimethylbenzene-2-ide;titanium(3+);dichloride
PubChem CID87514740
Molecular FormulaC8H9Cl2Ti
Molecular Weight223.93 g/mol
Exact Mass222.96
IUPAC Name1,3-dimethylbenzene-2-ide;titanium(3+);dichloride
SMILESCc1[c-]c(C)ccc1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C8H9.2ClH.Ti/c1-7-4-3-5-8(2)6-7;;;/h3-5H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyWCNAKHCKLSLCDU-UHFFFAOYSA-L
XLogP-3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.93
LogP ≤ 5-3.89
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 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride?
The IUPAC name of 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride (CID 87514740) is 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride.
What is the SMILES notation for 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride?
The canonical SMILES for 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride is Cc1[c-]c(C)ccc1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride?
The InChIKey is WCNAKHCKLSLCDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9.2ClH.Ti/c1-7-4-3-5-8(2)6-7;;;/h3-5H,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride?
1,3-dimethylbenzene-2-ide;titanium(3+);dichloride has a molecular weight of 223.93 g/mol, XLogP of -3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylbenzene-2-ide;titanium(3+);dichloride is sourced from PubChem (CID 87514740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).