Ethyl (2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

HCID 57465816

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)CC1(O)C=C(Cl)C(=O)C=C1Cl
InChIKey: IMVODPXHDRVMNV-UHFFFAOYSA-N
Molecular formula: C10H10Cl2O4
Average molar mass: 265.09 g/mol
Monoisotopic mass: 263.9956142

Names & identifiers

Preferred name: Ethyl (2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
IUPAC: ethyl 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Names & synonyms

SCHEMBL10250083IMVODPXHDRVMNV-UHFFFAOYSA-Nethyl(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetateethyl (2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

Database identifiers

PubChem CID: 57465816
Nikkaji: J2.276.856E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 386

Related reactions

5 records

New reaction record

HRID 420247As productuspto-grants-2012_01

HRID 959209As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1444977As productuspto-grants-2010_02

HRID 2044800As productuspto-grants-2013_11

HRID 2159746As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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