2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine

C12H6Cl3NO3 — CID 113222181

IUPAC2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
SMILESClc1cc(Cl)c(Oc2ccc3c(c2)OCO3)nc1Cl
InChIInChI=1S/C12H6Cl3NO3/c13-7-4-8(14)12(16-11(7)15)19-6-1-2-9-10(3-6)18-5-17-9/h1-4H,5H2
InChIKeyYSGVPBQZKHYDLY-UHFFFAOYSA-N
MW318.54 g/mol
LogP4.56
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine

2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine (PubChem CID 113222181) has the molecular formula C12H6Cl3NO3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
PubChem CID113222181
Molecular FormulaC12H6Cl3NO3
Molecular Weight318.54 g/mol
Exact Mass316.94
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
SMILESClc1cc(Cl)c(Oc2ccc3c(c2)OCO3)nc1Cl
InChIInChI=1S/C12H6Cl3NO3/c13-7-4-8(14)12(16-11(7)15)19-6-1-2-9-10(3-6)18-5-17-9/h1-4H,5H2
InChIKeyYSGVPBQZKHYDLY-UHFFFAOYSA-N
XLogP4.56
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine (CID 113222181) is 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine is Clc1cc(Cl)c(Oc2ccc3c(c2)OCO3)nc1Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine?
The InChIKey is YSGVPBQZKHYDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl3NO3/c13-7-4-8(14)12(16-11(7)15)19-6-1-2-9-10(3-6)18-5-17-9/h1-4H,5H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine?
2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine has a molecular weight of 318.54 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine is sourced from PubChem (CID 113222181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).