2,3,5,6,7,8-hexachloronaphthalene-1,4-dione

C10Cl6O2 — CID 12857319

IUPAC2,3,5,6,7,8-hexachloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C10Cl6O2/c11-3-1-2(4(12)6(14)5(3)13)10(18)8(16)7(15)9(1)17
InChIKeyIFEZMLNFMWENKP-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.37
Rot. Bonds

About 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione

2,3,5,6,7,8-hexachloronaphthalene-1,4-dione (PubChem CID 12857319) has the molecular formula C10Cl6O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3,5,6,7,8-hexachloronaphthalene-1,4-dione
PubChem CID12857319
Molecular FormulaC10Cl6O2
Molecular Weight364.83 g/mol
Exact Mass361.80
IUPAC Name2,3,5,6,7,8-hexachloronaphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C10Cl6O2/c11-3-1-2(4(12)6(14)5(3)13)10(18)8(16)7(15)9(1)17
InChIKeyIFEZMLNFMWENKP-UHFFFAOYSA-N
XLogP5.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', '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 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione?
The IUPAC name of 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione (CID 12857319) is 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione.
What is the SMILES notation for 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione?
The canonical SMILES for 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione?
The InChIKey is IFEZMLNFMWENKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10Cl6O2/c11-3-1-2(4(12)6(14)5(3)13)10(18)8(16)7(15)9(1)17.
What are the key properties of 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione?
2,3,5,6,7,8-hexachloronaphthalene-1,4-dione has a molecular weight of 364.83 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexachloronaphthalene-1,4-dione is sourced from PubChem (CID 12857319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).