dioxotitanium;toluene

C7H8O2Ti — CID 174363868

IUPACdioxotitanium;toluene
SMILESCc1ccccc1.O=[Ti]=O
InChIInChI=1S/C7H8.2O.Ti/c1-7-5-3-2-4-6-7;;;/h2-6H,1H3;;;
InChIKeyOPXXFRYYBHNUMS-UHFFFAOYSA-N
MW172.01 g/mol
LogP1.75
Rot. Bonds

About dioxotitanium;toluene

dioxotitanium;toluene (PubChem CID 174363868) has the molecular formula C7H8O2Ti and a molecular weight of 172.01 g/mol. Its IUPAC name is dioxotitanium;toluene.

Molecular Properties

Compound Namedioxotitanium;toluene
PubChem CID174363868
Molecular FormulaC7H8O2Ti
Molecular Weight172.01 g/mol
Exact Mass172.00
IUPAC Namedioxotitanium;toluene
SMILESCc1ccccc1.O=[Ti]=O
InChIInChI=1S/C7H8.2O.Ti/c1-7-5-3-2-4-6-7;;;/h2-6H,1H3;;;
InChIKeyOPXXFRYYBHNUMS-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.01
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dioxotitanium;toluene?
The IUPAC name of dioxotitanium;toluene (CID 174363868) is dioxotitanium;toluene.
What is the SMILES notation for dioxotitanium;toluene?
The canonical SMILES for dioxotitanium;toluene is Cc1ccccc1.O=[Ti]=O.
What is the InChIKey of dioxotitanium;toluene?
The InChIKey is OPXXFRYYBHNUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2O.Ti/c1-7-5-3-2-4-6-7;;;/h2-6H,1H3;;;.
What are the key properties of dioxotitanium;toluene?
dioxotitanium;toluene has a molecular weight of 172.01 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;toluene is sourced from PubChem (CID 174363868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).