2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid

C12H13BrO4 — CID 134657720

IUPAC2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
SMILESCc1cc(C(=O)CCBr)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-7-4-8(10(14)2-3-13)6-9(5-7)11(15)12(16)17/h4-6,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyGVMPVNRKOPCBPL-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid (PubChem CID 134657720) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
PubChem CID134657720
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
SMILESCc1cc(C(=O)CCBr)cc(C(O)C(=O)O)c1
InChIInChI=1S/C12H13BrO4/c1-7-4-8(10(14)2-3-13)6-9(5-7)11(15)12(16)17/h4-6,11,15H,2-3H2,1H3,(H,16,17)
InChIKeyGVMPVNRKOPCBPL-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657560
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
CID 134657433
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid (CID 134657720) is 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid is Cc1cc(C(=O)CCBr)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid?
The InChIKey is GVMPVNRKOPCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7-4-8(10(14)2-3-13)6-9(5-7)11(15)12(16)17/h4-6,11,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).