2,2,5,6-tetrachloro-1,3-benzodioxole

C7H2Cl4O2 — CID 54135975

IUPAC2,2,5,6-tetrachloro-1,3-benzodioxole
SMILESClc1cc2c(cc1Cl)OC(Cl)(Cl)O2
InChIInChI=1S/C7H2Cl4O2/c8-3-1-5-6(2-4(3)9)13-7(10,11)12-5/h1-2H
InChIKeyNXSLWABVFSIZIO-UHFFFAOYSA-N
MW259.90 g/mol
LogP3.85
Rot. Bonds

About 2,2,5,6-tetrachloro-1,3-benzodioxole

2,2,5,6-tetrachloro-1,3-benzodioxole (PubChem CID 54135975) has the molecular formula C7H2Cl4O2 and a molecular weight of 259.90 g/mol. Its IUPAC name is 2,2,5,6-tetrachloro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2,5,6-tetrachloro-1,3-benzodioxole
PubChem CID54135975
Molecular FormulaC7H2Cl4O2
Molecular Weight259.90 g/mol
Exact Mass257.88
IUPAC Name2,2,5,6-tetrachloro-1,3-benzodioxole
SMILESClc1cc2c(cc1Cl)OC(Cl)(Cl)O2
InChIInChI=1S/C7H2Cl4O2/c8-3-1-5-6(2-4(3)9)13-7(10,11)12-5/h1-2H
InChIKeyNXSLWABVFSIZIO-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,6-tetrachloro-1,3-benzodioxole?
The IUPAC name of 2,2,5,6-tetrachloro-1,3-benzodioxole (CID 54135975) is 2,2,5,6-tetrachloro-1,3-benzodioxole.
What is the SMILES notation for 2,2,5,6-tetrachloro-1,3-benzodioxole?
The canonical SMILES for 2,2,5,6-tetrachloro-1,3-benzodioxole is Clc1cc2c(cc1Cl)OC(Cl)(Cl)O2.
What is the InChIKey of 2,2,5,6-tetrachloro-1,3-benzodioxole?
The InChIKey is NXSLWABVFSIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl4O2/c8-3-1-5-6(2-4(3)9)13-7(10,11)12-5/h1-2H.
What are the key properties of 2,2,5,6-tetrachloro-1,3-benzodioxole?
2,2,5,6-tetrachloro-1,3-benzodioxole has a molecular weight of 259.90 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,6-tetrachloro-1,3-benzodioxole is sourced from PubChem (CID 54135975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).