2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid

C11H11BrO4 — CID 119019109

IUPAC2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
SMILESCCC(=O)c1cccc(C(O)C(=O)O)c1Br
InChIInChI=1S/C11H11BrO4/c1-2-8(13)6-4-3-5-7(9(6)12)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyICPSCJGAMJJIGU-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.16
Rot. Bonds4

About 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid

2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid (PubChem CID 119019109) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
PubChem CID119019109
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
SMILESCCC(=O)c1cccc(C(O)C(=O)O)c1Br
InChIInChI=1S/C11H11BrO4/c1-2-8(13)6-4-3-5-7(9(6)12)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16)
InChIKeyICPSCJGAMJJIGU-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203
2-(2-bromo-6-propanoylphenyl)-2-hydroxyacetic acid
CID 135741057
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-(2-amino-6-propanoylphenyl)-2-hydroxyacetic acid
CID 118994892
2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
CID 134656297
2-(3-formyl-2-propanoylphenyl)-2-hydroxyacetic acid
CID 134657170
1-(2-bromo-3-propylphenyl)propan-1-one
CID 174502148
2-[2-(2-chloroacetyl)phenyl]-2-hydroxyacetic acid
CID 19743044
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
1-(2-methyl-3-sulfanylphenyl)propan-1-one
CID 131052001
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
(2S)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobutanoic acid
CID 134812639

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid (CID 119019109) is 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid is CCC(=O)c1cccc(C(O)C(=O)O)c1Br.
What is the InChIKey of 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid?
The InChIKey is ICPSCJGAMJJIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-2-8(13)6-4-3-5-7(9(6)12)10(14)11(15)16/h3-5,10,14H,2H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid?
2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid has a molecular weight of 287.11 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 119019109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).