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

C11H11BrO5 — CID 135741133

IUPAC2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1ccc(O)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H11BrO5/c12-4-3-8(13)6-1-2-9(14)7(5-6)10(15)11(16)17/h1-2,5,10,14-15H,3-4H2,(H,16,17)
InChIKeyANVIHLVVJDXDOO-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.48
Rot. Bonds5

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

2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 135741133) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID135741133
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESO=C(CCBr)c1ccc(O)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H11BrO5/c12-4-3-8(13)6-1-2-9(14)7(5-6)10(15)11(16)17/h1-2,5,10,14-15H,3-4H2,(H,16,17)
InChIKeyANVIHLVVJDXDOO-UHFFFAOYSA-N
XLogP1.48
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134642364
3-bromo-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 130864041
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
2-[2-(bromomethyl)-4-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656322
2-[5-(3-chloropropanoyl)-2-iodophenyl]-2-hydroxyacetic acid
CID 135740900
2-[4-(3-chloropropanoyl)-2-fluorophenyl]-2-hydroxyacetic acid
CID 118829620
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (CID 135741133) is 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is O=C(CCBr)c1ccc(O)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is ANVIHLVVJDXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c12-4-3-8(13)6-1-2-9(14)7(5-6)10(15)11(16)17/h1-2,5,10,14-15H,3-4H2,(H,16,17).
What are the key properties of 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 303.11 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).