(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate

C9H8Cl2O3 — CID 86051226

IUPAC(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate
SMILESCC1(OC(=O)C(Cl)Cl)C=CC(=O)C=C1
InChIInChI=1S/C9H8Cl2O3/c1-9(14-8(13)7(10)11)4-2-6(12)3-5-9/h2-5,7H,1H3
InChIKeyPRLDYCHIJMZARE-UHFFFAOYSA-N
MW235.07 g/mol
LogP1.79
Rot. Bonds2

About (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate

(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate (PubChem CID 86051226) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate.

Molecular Properties

Compound Name(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate
PubChem CID86051226
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate
SMILESCC1(OC(=O)C(Cl)Cl)C=CC(=O)C=C1
InChIInChI=1S/C9H8Cl2O3/c1-9(14-8(13)7(10)11)4-2-6(12)3-5-9/h2-5,7H,1H3
InChIKeyPRLDYCHIJMZARE-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate 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 (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate?
The IUPAC name of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate (CID 86051226) is (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate.
What is the SMILES notation for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate?
The canonical SMILES for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate is CC1(OC(=O)C(Cl)Cl)C=CC(=O)C=C1.
What is the InChIKey of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate?
The InChIKey is PRLDYCHIJMZARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-9(14-8(13)7(10)11)4-2-6(12)3-5-9/h2-5,7H,1H3.
What are the key properties of (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate?
(1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate has a molecular weight of 235.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-oxocyclohexa-2,5-dien-1-yl) 2,2-dichloroacetate is sourced from PubChem (CID 86051226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).