bis(2,3-dimethylphenol);zirconium(2+);dichloride

C16H20Cl2O2Zr — CID 174478108

IUPACbis(2,3-dimethylphenol);zirconium(2+);dichloride
SMILESCc1cccc(O)c1C.Cc1cccc(O)c1C.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C8H10O.2ClH.Zr/c2*1-6-4-3-5-8(9)7(6)2;;;/h2*3-5,9H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyJMZYIOLXMHWPCJ-UHFFFAOYSA-L
MW406.46 g/mol
LogP-1.98
Rot. Bonds

About bis(2,3-dimethylphenol);zirconium(2+);dichloride

bis(2,3-dimethylphenol);zirconium(2+);dichloride (PubChem CID 174478108) has the molecular formula C16H20Cl2O2Zr and a molecular weight of 406.46 g/mol. Its IUPAC name is bis(2,3-dimethylphenol);zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2,3-dimethylphenol);zirconium(2+);dichloride
PubChem CID174478108
Molecular FormulaC16H20Cl2O2Zr
Molecular Weight406.46 g/mol
Exact Mass403.99
IUPAC Namebis(2,3-dimethylphenol);zirconium(2+);dichloride
SMILESCc1cccc(O)c1C.Cc1cccc(O)c1C.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C8H10O.2ClH.Zr/c2*1-6-4-3-5-8(9)7(6)2;;;/h2*3-5,9H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyJMZYIOLXMHWPCJ-UHFFFAOYSA-L
XLogP-1.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 67655814
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cyclopenta-1,3-diene;2,3-dimethylphenol
CID 170171549
2-methylbenzene-1,3-diol
CID 139200813
2,3-dimethylphenol;2,4-dimethylphenol
CID 67827029
potassium;1,2,3-trimethylbenzene;chloride
CID 174813799
2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride
CID 173197082
2,4-dimethylfuran;2,3-dimethylphenol
CID 161358551
2-butyl-3-methylphenol;2,3-dimethylphenol
CID 67848527
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
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CID 159605245

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylphenol);zirconium(2+);dichloride?
The IUPAC name of bis(2,3-dimethylphenol);zirconium(2+);dichloride (CID 174478108) is bis(2,3-dimethylphenol);zirconium(2+);dichloride.
What is the SMILES notation for bis(2,3-dimethylphenol);zirconium(2+);dichloride?
The canonical SMILES for bis(2,3-dimethylphenol);zirconium(2+);dichloride is Cc1cccc(O)c1C.Cc1cccc(O)c1C.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(2,3-dimethylphenol);zirconium(2+);dichloride?
The InChIKey is JMZYIOLXMHWPCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H10O.2ClH.Zr/c2*1-6-4-3-5-8(9)7(6)2;;;/h2*3-5,9H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(2,3-dimethylphenol);zirconium(2+);dichloride?
bis(2,3-dimethylphenol);zirconium(2+);dichloride has a molecular weight of 406.46 g/mol, XLogP of -1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylphenol);zirconium(2+);dichloride is sourced from PubChem (CID 174478108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).