2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid

C12H13BrO4 — CID 135741178

IUPAC2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
SMILESCc1ccc(C(O)C(=O)O)cc1C(=O)CCBr
InChIInChI=1S/C12H13BrO4/c1-7-2-3-8(11(15)12(16)17)6-9(7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyZANRNVNXDLJEAA-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.08
Rot. Bonds5

About 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid

2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid (PubChem CID 135741178) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
PubChem CID135741178
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
SMILESCc1ccc(C(O)C(=O)O)cc1C(=O)CCBr
InChIInChI=1S/C12H13BrO4/c1-7-2-3-8(11(15)12(16)17)6-9(7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17)
InChIKeyZANRNVNXDLJEAA-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-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
2-[3-(difluoromethyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 117307670
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
4-amino-1-(2-methyl-5-propan-2-ylphenyl)pentan-1-one
CID 116916232
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
2-hydroxy-2-(3-propanoyl-4-sulfanylphenyl)acetic acid
CID 118844351
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid (CID 135741178) is 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid is Cc1ccc(C(O)C(=O)O)cc1C(=O)CCBr.
What is the InChIKey of 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid?
The InChIKey is ZANRNVNXDLJEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7-2-3-8(11(15)12(16)17)6-9(7)10(14)4-5-13/h2-3,6,11,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid?
2-[3-(3-bromopropanoyl)-4-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)-4-methylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).