2-oxo-2-(2,4,5-trichlorophenyl)acetic acid

C8H3Cl3O3 — CID 12902422

IUPAC2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H3Cl3O3/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2H,(H,13,14)
InChIKeyFKZPSBVUQSEFGG-UHFFFAOYSA-N
MW253.47 g/mol
LogP2.91
Rot. Bonds2

About 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid

2-oxo-2-(2,4,5-trichlorophenyl)acetic acid (PubChem CID 12902422) has the molecular formula C8H3Cl3O3 and a molecular weight of 253.47 g/mol. Its IUPAC name is 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
PubChem CID12902422
Molecular FormulaC8H3Cl3O3
Molecular Weight253.47 g/mol
Exact Mass251.91
IUPAC Name2-oxo-2-(2,4,5-trichlorophenyl)acetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H3Cl3O3/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2H,(H,13,14)
InChIKeyFKZPSBVUQSEFGG-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117333135
2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117305831
2-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 117345699
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
2-[5-chloro-4-hydroxy-2-(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 117424966
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
CID 117358488
2-(4-chloro-2-fluorophenyl)-2-oxoacetic acid
CID 70204169

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid?
The IUPAC name of 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid (CID 12902422) is 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid?
The canonical SMILES for 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid is O=C(O)C(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid?
The InChIKey is FKZPSBVUQSEFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3O3/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2H,(H,13,14).
What are the key properties of 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid?
2-oxo-2-(2,4,5-trichlorophenyl)acetic acid has a molecular weight of 253.47 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2,4,5-trichlorophenyl)acetic acid is sourced from PubChem (CID 12902422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).