2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene

C8Cl8 — CID 3252766

IUPAC2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C8Cl8/c9-3-1-2(4(10)6(12)5(3)11)8(15,16)7(1,13)14
InChIKeyJATPHMVVYDEPKY-UHFFFAOYSA-N
MW379.71 g/mol
LogP6.57
Rot. Bonds

About 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene

2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 3252766) has the molecular formula C8Cl8 and a molecular weight of 379.71 g/mol. Its IUPAC name is 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID3252766
Molecular FormulaC8Cl8
Molecular Weight379.71 g/mol
Exact Mass375.75
IUPAC Name2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene
SMILESClc1c(Cl)c(Cl)c2c(c1Cl)C(Cl)(Cl)C2(Cl)Cl
InChIInChI=1S/C8Cl8/c9-3-1-2(4(10)6(12)5(3)11)8(15,16)7(1,13)14
InChIKeyJATPHMVVYDEPKY-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene (CID 3252766) is 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene is Clc1c(Cl)c(Cl)c2c(c1Cl)C(Cl)(Cl)C2(Cl)Cl.
What is the InChIKey of 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is JATPHMVVYDEPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Cl8/c9-3-1-2(4(10)6(12)5(3)11)8(15,16)7(1,13)14.
What are the key properties of 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene?
2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 379.71 g/mol, XLogP of 6.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,7,8,8-octachlorobicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 3252766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).