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

C6H7Cl2OTi — CID 87976655

IUPAC2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCOC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C6H7O.2ClH.Ti/c1-7-6-4-2-3-5-6;;;/h2,4H,3H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyOCMVSYHSVCWRFH-UHFFFAOYSA-L
MW213.89 g/mol
LogP-4.71
Rot. Bonds1

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

2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride (PubChem CID 87976655) has the molecular formula C6H7Cl2OTi and a molecular weight of 213.89 g/mol. Its IUPAC name is 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride.

Molecular Properties

Compound Name2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride
PubChem CID87976655
Molecular FormulaC6H7Cl2OTi
Molecular Weight213.89 g/mol
Exact Mass212.94
IUPAC Name2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride
SMILESCOC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C6H7O.2ClH.Ti/c1-7-6-4-2-3-5-6;;;/h2,4H,3H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyOCMVSYHSVCWRFH-UHFFFAOYSA-L
XLogP-4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.89
LogP ≤ 5-4.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methoxycyclopenta-1,3-diene;titanium(3+);dichloride?
The IUPAC name of 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride (CID 87976655) is 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride.
What is the SMILES notation for 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride?
The canonical SMILES for 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride is COC1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride?
The InChIKey is OCMVSYHSVCWRFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H7O.2ClH.Ti/c1-7-6-4-2-3-5-6;;;/h2,4H,3H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride?
2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride has a molecular weight of 213.89 g/mol, XLogP of -4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycyclopenta-1,3-diene;titanium(3+);dichloride is sourced from PubChem (CID 87976655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).