bis(4-methylbenzene-1,2-diol);zirconium

C14H16O4Zr — CID 23558294

IUPACbis(4-methylbenzene-1,2-diol);zirconium
SMILESCc1ccc(O)c(O)c1.Cc1ccc(O)c(O)c1.[Zr]
InChIInChI=1S/2C7H8O2.Zr/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;
InChIKeyOESKTDBMGLMWKY-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.81
Rot. Bonds

About bis(4-methylbenzene-1,2-diol);zirconium

bis(4-methylbenzene-1,2-diol);zirconium (PubChem CID 23558294) has the molecular formula C14H16O4Zr and a molecular weight of 339.50 g/mol. Its IUPAC name is bis(4-methylbenzene-1,2-diol);zirconium.

Molecular Properties

Compound Namebis(4-methylbenzene-1,2-diol);zirconium
PubChem CID23558294
Molecular FormulaC14H16O4Zr
Molecular Weight339.50 g/mol
Exact Mass338.01
IUPAC Namebis(4-methylbenzene-1,2-diol);zirconium
SMILESCc1ccc(O)c(O)c1.Cc1ccc(O)c(O)c1.[Zr]
InChIInChI=1S/2C7H8O2.Zr/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;
InChIKeyOESKTDBMGLMWKY-UHFFFAOYSA-N
XLogP2.81
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylphenol
CID 67713801
2,4-dimethylphenol;yttrium
CID 87733318
2,5-dimethylphenol;ethane
CID 143419778
CID 175892141
CID 175892141
CID 172763014
CID 172763014
bis(2,5-dimethylphenol);dihydrochloride
CID 70596946
2,5-dimethylphenol;samarium
CID 87732062
(2-hydroxy-4-methylphenyl)-dimethylsulfanium
CID 161182706
4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
CID 157213392
(2-hydroxy-4-methylphenyl)mercury(1+)
CID 86278218
(2-hydroxy-4-methylphenyl)azanium
CID 147753183
bis(4-methylbenzene-1,2-diol);1-methyl-4-propan-2-ylcyclohexane
CID 160574395

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzene-1,2-diol);zirconium?
The IUPAC name of bis(4-methylbenzene-1,2-diol);zirconium (CID 23558294) is bis(4-methylbenzene-1,2-diol);zirconium.
What is the SMILES notation for bis(4-methylbenzene-1,2-diol);zirconium?
The canonical SMILES for bis(4-methylbenzene-1,2-diol);zirconium is Cc1ccc(O)c(O)c1.Cc1ccc(O)c(O)c1.[Zr].
What is the InChIKey of bis(4-methylbenzene-1,2-diol);zirconium?
The InChIKey is OESKTDBMGLMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O2.Zr/c2*1-5-2-3-6(8)7(9)4-5;/h2*2-4,8-9H,1H3;.
What are the key properties of bis(4-methylbenzene-1,2-diol);zirconium?
bis(4-methylbenzene-1,2-diol);zirconium has a molecular weight of 339.50 g/mol, XLogP of 2.81, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzene-1,2-diol);zirconium is sourced from PubChem (CID 23558294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).