2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid

C12H13BrO4 — CID 134657711

IUPAC2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
SMILESCc1cccc(C(O)C(=O)O)c1C(=O)C(C)Br
InChIInChI=1S/C12H13BrO4/c1-6-4-3-5-8(11(15)12(16)17)9(6)10(14)7(2)13/h3-5,7,11,15H,1-2H3,(H,16,17)
InChIKeyGMBWGSPWLMKPOR-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds4

About 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid

2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid (PubChem CID 134657711) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
PubChem CID134657711
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
SMILESCc1cccc(C(O)C(=O)O)c1C(=O)C(C)Br
InChIInChI=1S/C12H13BrO4/c1-6-4-3-5-8(11(15)12(16)17)9(6)10(14)7(2)13/h3-5,7,11,15H,1-2H3,(H,16,17)
InChIKeyGMBWGSPWLMKPOR-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-[2-(2-bromopropanoyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741131
2-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-1-one
CID 134619113
2-[2-(2-bromopropanoyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 134657453
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-[2-(2-bromopropanoyl)-6-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 135741003
acetic acid;(2-methylphenyl)methanediol
CID 71361235
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
2-methyl-6-(1-phenylethyl)benzoic acid
CID 172685979

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid (CID 134657711) is 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid is Cc1cccc(C(O)C(=O)O)c1C(=O)C(C)Br.
What is the InChIKey of 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid?
The InChIKey is GMBWGSPWLMKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-6-4-3-5-8(11(15)12(16)17)9(6)10(14)7(2)13/h3-5,7,11,15H,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid?
2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).