2-(2,3,4,5,6-pentachlorophenyl)oxirane

C8H3Cl5O — CID 22906675

IUPAC2-(2,3,4,5,6-pentachlorophenyl)oxirane
SMILESClc1c(Cl)c(Cl)c(C2CO2)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl5O/c9-4-3(2-1-14-2)5(10)7(12)8(13)6(4)11/h2H,1H2
InChIKeyYJFKQKODUFAFEJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP5.02
Rot. Bonds1

About 2-(2,3,4,5,6-pentachlorophenyl)oxirane

2-(2,3,4,5,6-pentachlorophenyl)oxirane (PubChem CID 22906675) has the molecular formula C8H3Cl5O and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentachlorophenyl)oxirane.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentachlorophenyl)oxirane
PubChem CID22906675
Molecular FormulaC8H3Cl5O
Molecular Weight292.38 g/mol
Exact Mass289.86
IUPAC Name2-(2,3,4,5,6-pentachlorophenyl)oxirane
SMILESClc1c(Cl)c(Cl)c(C2CO2)c(Cl)c1Cl
InChIInChI=1S/C8H3Cl5O/c9-4-3(2-1-14-2)5(10)7(12)8(13)6(4)11/h2H,1H2
InChIKeyYJFKQKODUFAFEJ-UHFFFAOYSA-N
XLogP5.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)oxirane?
The IUPAC name of 2-(2,3,4,5,6-pentachlorophenyl)oxirane (CID 22906675) is 2-(2,3,4,5,6-pentachlorophenyl)oxirane.
What is the SMILES notation for 2-(2,3,4,5,6-pentachlorophenyl)oxirane?
The canonical SMILES for 2-(2,3,4,5,6-pentachlorophenyl)oxirane is Clc1c(Cl)c(Cl)c(C2CO2)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3,4,5,6-pentachlorophenyl)oxirane?
The InChIKey is YJFKQKODUFAFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl5O/c9-4-3(2-1-14-2)5(10)7(12)8(13)6(4)11/h2H,1H2.
What are the key properties of 2-(2,3,4,5,6-pentachlorophenyl)oxirane?
2-(2,3,4,5,6-pentachlorophenyl)oxirane has a molecular weight of 292.38 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentachlorophenyl)oxirane is sourced from PubChem (CID 22906675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).