2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

C8H3Cl4O4- — CID 23031683

IUPAC2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C([O-])CC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14)/p-1
InChIKeyMHYSLYZYYXWAGI-UHFFFAOYSA-M
MW304.92 g/mol
LogP0.82
Rot. Bonds2

About 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 23031683) has the molecular formula C8H3Cl4O4- and a molecular weight of 304.92 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID23031683
Molecular FormulaC8H3Cl4O4-
Molecular Weight304.92 g/mol
Exact Mass302.88
IUPAC Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C([O-])CC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14)/p-1
InChIKeyMHYSLYZYYXWAGI-UHFFFAOYSA-M
XLogP0.82
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.92
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate 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-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 23031683) is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is O=C([O-])CC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is MHYSLYZYYXWAGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14)/p-1.
What are the key properties of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 304.92 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 23031683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).