2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride

C16H21ClO2Zr — CID 173197082

IUPAC2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride
SMILESCc1ccc(C)c(O)c1.Cc1cccc(O)c1C.Cl.[Zr]
InChIInChI=1S/2C8H10O.ClH.Zr/c1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;;/h2*3-5,9H,1-2H3;1H;
InChIKeyLVWLVAYTELFCLU-UHFFFAOYSA-N
MW372.02 g/mol
LogP4.44
Rot. Bonds

About 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride

2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride (PubChem CID 173197082) has the molecular formula C16H21ClO2Zr and a molecular weight of 372.02 g/mol. Its IUPAC name is 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride.

Molecular Properties

Compound Name2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride
PubChem CID173197082
Molecular FormulaC16H21ClO2Zr
Molecular Weight372.02 g/mol
Exact Mass370.03
IUPAC Name2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride
SMILESCc1ccc(C)c(O)c1.Cc1cccc(O)c1C.Cl.[Zr]
InChIInChI=1S/2C8H10O.ClH.Zr/c1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;;/h2*3-5,9H,1-2H3;1H;
InChIKeyLVWLVAYTELFCLU-UHFFFAOYSA-N
XLogP4.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.02
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride?
The IUPAC name of 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride (CID 173197082) is 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride.
What is the SMILES notation for 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride?
The canonical SMILES for 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride is Cc1ccc(C)c(O)c1.Cc1cccc(O)c1C.Cl.[Zr].
What is the InChIKey of 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride?
The InChIKey is LVWLVAYTELFCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.ClH.Zr/c1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;;/h2*3-5,9H,1-2H3;1H;.
What are the key properties of 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride?
2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride has a molecular weight of 372.02 g/mol, XLogP of 4.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylphenol;2,5-dimethylphenol;zirconium;hydrochloride is sourced from PubChem (CID 173197082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).