3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid

C9H6BrFO4 — CID 134988200

IUPAC3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(F)c(O)c(Br)c1
InChIInChI=1S/C9H6BrFO4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
InChIKeyLQHIDVXMCPQJSA-UHFFFAOYSA-N
MW277.05 g/mol
LogP1.49
Rot. Bonds3

About 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid

3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid (PubChem CID 134988200) has the molecular formula C9H6BrFO4 and a molecular weight of 277.05 g/mol. Its IUPAC name is 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid
PubChem CID134988200
Molecular FormulaC9H6BrFO4
Molecular Weight277.05 g/mol
Exact Mass275.94
IUPAC Name3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(F)c(O)c(Br)c1
InChIInChI=1S/C9H6BrFO4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)
InChIKeyLQHIDVXMCPQJSA-UHFFFAOYSA-N
XLogP1.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.05
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid (CID 134988200) is 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc(F)c(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid?
The InChIKey is LQHIDVXMCPQJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15).
What are the key properties of 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid?
3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid has a molecular weight of 277.05 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-fluoro-4-hydroxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 134988200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).