2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde

C8H4Cl2O4 — CID 144659267

IUPAC2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C8H4Cl2O4/c9-4-1-3(5(12)2-11)6(10)8(14)7(4)13/h1-2,13-14H
InChIKeyNGLYLYUQXYEDJV-UHFFFAOYSA-N
MW235.02 g/mol
LogP1.79
Rot. Bonds2

About 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde

2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde (PubChem CID 144659267) has the molecular formula C8H4Cl2O4 and a molecular weight of 235.02 g/mol. Its IUPAC name is 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde
PubChem CID144659267
Molecular FormulaC8H4Cl2O4
Molecular Weight235.02 g/mol
Exact Mass233.95
IUPAC Name2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde
SMILESO=CC(=O)c1cc(Cl)c(O)c(O)c1Cl
InChIInChI=1S/C8H4Cl2O4/c9-4-1-3(5(12)2-11)6(10)8(14)7(4)13/h1-2,13-14H
InChIKeyNGLYLYUQXYEDJV-UHFFFAOYSA-N
XLogP1.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.02
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde?
The IUPAC name of 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde (CID 144659267) is 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde is O=CC(=O)c1cc(Cl)c(O)c(O)c1Cl.
What is the InChIKey of 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde?
The InChIKey is NGLYLYUQXYEDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O4/c9-4-1-3(5(12)2-11)6(10)8(14)7(4)13/h1-2,13-14H.
What are the key properties of 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde?
2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde has a molecular weight of 235.02 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-3,4-dihydroxyphenyl)-2-oxoacetaldehyde is sourced from PubChem (CID 144659267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).