3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine

C9H6Cl5NO — CID 13339635

IUPAC3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine
SMILESClc1ccc(Cl)c(C2(CC(Cl)(Cl)Cl)CO2)n1
InChIInChI=1S/C9H6Cl5NO/c10-5-1-2-6(11)15-7(5)8(4-16-8)3-9(12,13)14/h1-2H,3-4H2
InChIKeyJDEQGJRHXCQGAD-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.37
Rot. Bonds2

About 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine

3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine (PubChem CID 13339635) has the molecular formula C9H6Cl5NO and a molecular weight of 321.42 g/mol. Its IUPAC name is 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine
PubChem CID13339635
Molecular FormulaC9H6Cl5NO
Molecular Weight321.42 g/mol
Exact Mass318.89
IUPAC Name3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine
SMILESClc1ccc(Cl)c(C2(CC(Cl)(Cl)Cl)CO2)n1
InChIInChI=1S/C9H6Cl5NO/c10-5-1-2-6(11)15-7(5)8(4-16-8)3-9(12,13)14/h1-2H,3-4H2
InChIKeyJDEQGJRHXCQGAD-UHFFFAOYSA-N
XLogP4.37
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine?
The IUPAC name of 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine (CID 13339635) is 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine is Clc1ccc(Cl)c(C2(CC(Cl)(Cl)Cl)CO2)n1.
What is the InChIKey of 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine?
The InChIKey is JDEQGJRHXCQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl5NO/c10-5-1-2-6(11)15-7(5)8(4-16-8)3-9(12,13)14/h1-2H,3-4H2.
What are the key properties of 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine?
3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine has a molecular weight of 321.42 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[2-(2,2,2-trichloroethyl)oxiran-2-yl]pyridine is sourced from PubChem (CID 13339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).