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

C8H5Cl2O4- — CID 23031682

IUPAC2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C([O-])CC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C8H6Cl2O4/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H,11,12)/p-1
InChIKeyQFTJWFCSDCGBEH-UHFFFAOYSA-M
MW236.03 g/mol
LogP-0.31
Rot. Bonds2

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

2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 23031682) has the molecular formula C8H5Cl2O4- and a molecular weight of 236.03 g/mol. Its IUPAC name is 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Name2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID23031682
Molecular FormulaC8H5Cl2O4-
Molecular Weight236.03 g/mol
Exact Mass234.96
IUPAC Name2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C([O-])CC1(O)C=C(Cl)C(=O)C(Cl)=C1
InChIInChI=1S/C8H6Cl2O4/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H,11,12)/p-1
InChIKeyQFTJWFCSDCGBEH-UHFFFAOYSA-M
XLogP-0.31
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.03
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Quinolacetic acid
CID 6453213
Ethyl (3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 11708742
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 14726964
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 23031677
2-(2,3,5,6-Tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 23031684
Ethyl (2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 57465816
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
CID 66650437
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
CID 66650693
4-Chloro-3,6-dioxocyclohexa-1,4-diene-1-carboxylic acid
CID 70018462
2-(1-Hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031674
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031676
2-(2,3,5,6-Tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031683

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 23031682) is 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is O=C([O-])CC1(O)C=C(Cl)C(=O)C(Cl)=C1.
What is the InChIKey of 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is QFTJWFCSDCGBEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O4/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H,11,12)/p-1.
What are the key properties of 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 236.03 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 23031682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).