2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid

C12H13BrO4 — CID 134656297

IUPAC2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
SMILESCCC(=O)c1ccc(CBr)cc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-2-10(14)8-4-3-7(6-13)5-9(8)11(15)12(16)17/h3-5,11,15H,2,6H2,1H3,(H,16,17)
InChIKeyNYQHHSRJRABULA-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.29
Rot. Bonds5

About 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid

2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid (PubChem CID 134656297) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
PubChem CID134656297
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
SMILESCCC(=O)c1ccc(CBr)cc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-2-10(14)8-4-3-7(6-13)5-9(8)11(15)12(16)17/h3-5,11,15H,2,6H2,1H3,(H,16,17)
InChIKeyNYQHHSRJRABULA-UHFFFAOYSA-N
XLogP2.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
CID 118990978
2-(4-bromo-2-propanoylphenyl)-2-hydroxyacetic acid
CID 118850226
2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
CID 119019109
1-[5-(bromomethyl)-2-(iodomethyl)phenyl]propan-1-one
CID 89196705
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-(2-chloro-3-propanoylphenyl)-2-hydroxyacetic acid
CID 118991203
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808
2-hydroxy-2-(3-propanoyl-4-sulfanylphenyl)acetic acid
CID 118844351
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-[2-ethyl-5-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134655936
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid (CID 134656297) is 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid is CCC(=O)c1ccc(CBr)cc1C(O)C(=O)O.
What is the InChIKey of 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid?
The InChIKey is NYQHHSRJRABULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-10(14)8-4-3-7(6-13)5-9(8)11(15)12(16)17/h3-5,11,15H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid?
2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).