2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid

C8H4BrFO4 — CID 117411589

IUPAC2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Br)cc(F)c1O
InChIInChI=1S/C8H4BrFO4/c9-3-1-4(7(12)8(13)14)6(11)5(10)2-3/h1-2,11H,(H,13,14)
InChIKeyCOSBNUCJQSGFIO-UHFFFAOYSA-N
MW263.02 g/mol
LogP1.56
Rot. Bonds2

About 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid

2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid (PubChem CID 117411589) has the molecular formula C8H4BrFO4 and a molecular weight of 263.02 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid
PubChem CID117411589
Molecular FormulaC8H4BrFO4
Molecular Weight263.02 g/mol
Exact Mass261.93
IUPAC Name2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Br)cc(F)c1O
InChIInChI=1S/C8H4BrFO4/c9-3-1-4(7(12)8(13)14)6(11)5(10)2-3/h1-2,11H,(H,13,14)
InChIKeyCOSBNUCJQSGFIO-UHFFFAOYSA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.02
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dibromosalicylic acid
CID 18464
5-Bromosalicylic acid
CID 6972
1,2-Bis(5-bromo-2-hydroxyphenyl)-1,2-ethanedione
CID 10662
5'-Bromo-2'-hydroxyacetophenone
CID 95991
3-Bromo-2-hydroxybenzoic acid
CID 520927
5-Bromo-2-hydroxybenzophenone
CID 229009
22362-66-9
CID 271762
1-(5-Bromo-2-hydroxyphenyl)propan-1-one
CID 736409
2,5'-Dibromo-2'-hydroxyacetophenone
CID 2756848
5-Bromo-3-fluoro-2-hydroxybenzaldehyde
CID 2779276
3'-Bromo-2'-hydroxyacetophenone
CID 10954930
1-(5-Bromo-2-hydroxy-3-methylphenyl)ethan-1-one
CID 12535109

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid (CID 117411589) is 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid is O=C(O)C(=O)c1cc(Br)cc(F)c1O.
What is the InChIKey of 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid?
The InChIKey is COSBNUCJQSGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO4/c9-3-1-4(7(12)8(13)14)6(11)5(10)2-3/h1-2,11H,(H,13,14).
What are the key properties of 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid?
2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid has a molecular weight of 263.02 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-hydroxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117411589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).