dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol

C13H14Cl2N2OZr — CID 158618699

IUPACdichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCc1cc(C)c(O)c(C=Nn2cccc2)c1.Cl[Zr]Cl
InChIInChI=1S/C13H14N2O.2ClH.Zr/c1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;/h3-9,16H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyYAXOOWPPIKFWPF-UHFFFAOYSA-L
MW376.40 g/mol
LogP4.07
Rot. Bonds2

About dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol

dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 158618699) has the molecular formula C13H14Cl2N2OZr and a molecular weight of 376.40 g/mol. Its IUPAC name is dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Namedichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID158618699
Molecular FormulaC13H14Cl2N2OZr
Molecular Weight376.40 g/mol
Exact Mass373.95
IUPAC Namedichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCc1cc(C)c(O)c(C=Nn2cccc2)c1.Cl[Zr]Cl
InChIInChI=1S/C13H14N2O.2ClH.Zr/c1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;/h3-9,16H,1-2H3;2*1H;/q;;;+2/p-2
InChIKeyYAXOOWPPIKFWPF-UHFFFAOYSA-L
XLogP4.07
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol?
The IUPAC name of dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol (CID 158618699) is dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol.
What is the SMILES notation for dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol?
The canonical SMILES for dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol is Cc1cc(C)c(O)c(C=Nn2cccc2)c1.Cl[Zr]Cl.
What is the InChIKey of dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is YAXOOWPPIKFWPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H14N2O.2ClH.Zr/c1-10-7-11(2)13(16)12(8-10)9-14-15-5-3-4-6-15;;;/h3-9,16H,1-2H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol?
dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 376.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium;2,4-dimethyl-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 158618699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).