2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid

C8H3BrF2O4 — CID 117450954

IUPAC2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C8H3BrF2O4/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,12H,(H,14,15)
InChIKeyIQWGYOWSRAYQHJ-UHFFFAOYSA-N
MW281.01 g/mol
LogP1.70
Rot. Bonds2

About 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid

2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid (PubChem CID 117450954) has the molecular formula C8H3BrF2O4 and a molecular weight of 281.01 g/mol. Its IUPAC name is 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
PubChem CID117450954
Molecular FormulaC8H3BrF2O4
Molecular Weight281.01 g/mol
Exact Mass279.92
IUPAC Name2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C8H3BrF2O4/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,12H,(H,14,15)
InChIKeyIQWGYOWSRAYQHJ-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.01
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-chloro-2,3-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
CID 117345701
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid
CID 117411589
2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
CID 117337074
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117472822
2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
2,6-dibromo-3,4-difluorophenol
CID 84814133
2,5-dibromo-3,6-difluorophenol
CID 118990727
1-(3-bromo-2,5-difluoro-6-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117492029
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
2-amino-4-bromo-6-fluoro-3-hydroxybenzoic acid
CID 54312938
3-bromo-2,5,6-trifluorobenzohydrazide
CID 83409669

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid (CID 117450954) is 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid is O=C(O)C(=O)c1c(O)c(F)cc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid?
The InChIKey is IQWGYOWSRAYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF2O4/c9-2-1-3(10)6(12)4(5(2)11)7(13)8(14)15/h1,12H,(H,14,15).
What are the key properties of 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid?
2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid has a molecular weight of 281.01 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,5-difluoro-6-hydroxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117450954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).