2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

C8H6Cl2O4 — CID 23031677

IUPAC2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C=C(Cl)C(=O)C=C1Cl
InChIInChI=1S/C8H6Cl2O4/c9-4-2-8(14,3-7(12)13)6(10)1-5(4)11/h1-2,14H,3H2,(H,12,13)
InChIKeyLJQVRUDOWYAGKZ-UHFFFAOYSA-N
MW237.04 g/mol
LogP1.02
Rot. Bonds2

About 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid

2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid (PubChem CID 23031677) has the molecular formula C8H6Cl2O4 and a molecular weight of 237.04 g/mol. Its IUPAC name is 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
PubChem CID23031677
Molecular FormulaC8H6Cl2O4
Molecular Weight237.04 g/mol
Exact Mass235.96
IUPAC Name2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C=C(Cl)C(=O)C=C1Cl
InChIInChI=1S/C8H6Cl2O4/c9-4-2-8(14,3-7(12)13)6(10)1-5(4)11/h1-2,14H,3H2,(H,12,13)
InChIKeyLJQVRUDOWYAGKZ-UHFFFAOYSA-N
XLogP1.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.04
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid (CID 23031677) is 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid is O=C(O)CC1(O)C=C(Cl)C(=O)C=C1Cl.
What is the InChIKey of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
The InChIKey is LJQVRUDOWYAGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4/c9-4-2-8(14,3-7(12)13)6(10)1-5(4)11/h1-2,14H,3H2,(H,12,13).
What are the key properties of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid has a molecular weight of 237.04 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid is sourced from PubChem (CID 23031677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).