2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

C11H11BrO4 — CID 134656167

IUPAC2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)Cc1cc(Br)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-6(13)2-7-3-8(5-9(12)4-7)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyMUVCUCXWDLXVIL-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.70
Rot. Bonds4

About 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134656167) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID134656167
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)Cc1cc(Br)cc(C(O)C(=O)O)c1
InChIInChI=1S/C11H11BrO4/c1-6(13)2-7-3-8(5-9(12)4-7)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyMUVCUCXWDLXVIL-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-(2-oxopropyl)benzoic acid
CID 130980165
1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 131096497
2-[5-bromo-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740676
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
ethyl 2-(3-bromo-5-ethylphenyl)-2-hydroxyacetate
CID 117463051
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
CID 134657390
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936
2-(3-ethyl-5-hydroxyphenyl)-2-hydroxyacetic acid
CID 117286015
2-(3-chloro-5-ethylphenyl)-2-hydroxyacetic acid
CID 117305915
2-(3-bromo-5-chloro-4-methylphenyl)-2-hydroxyacetic acid
CID 171002378
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 134656167) is 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is CC(=O)Cc1cc(Br)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is MUVCUCXWDLXVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(13)2-7-3-8(5-9(12)4-7)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16).
What are the key properties of 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 287.11 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).