2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

C11H11BrO5 — CID 118835510

IUPAC2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1ccc(C(O)C(=O)O)c(O)c1
InChIInChI=1S/C11H11BrO5/c1-5(13)9(12)6-2-3-7(8(14)4-6)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17)
InChIKeyDBZSKIFPEAUJAZ-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.54
Rot. Bonds4

About 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid

2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (PubChem CID 118835510) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
PubChem CID118835510
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Br)c1ccc(C(O)C(=O)O)c(O)c1
InChIInChI=1S/C11H11BrO5/c1-5(13)9(12)6-2-3-7(8(14)4-6)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17)
InChIKeyDBZSKIFPEAUJAZ-UHFFFAOYSA-N
XLogP1.54
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.54
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-[2-(bromomethyl)-5-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656336
2-[4-(difluoromethyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 117310466
2-[5-(1-bromo-2-oxopropyl)-2-(chloromethyl)phenyl]-2-hydroxyacetic acid
CID 135740720
2-[2-(1-bromo-2-oxopropyl)-5-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741136
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-[4-amino-3-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656096
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
2-(4-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117280331
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
2-hydroxy-2-(2-hydroxy-5-propan-2-ylphenyl)acetic acid
CID 117300056
1-bromo-1-(4-chloro-2-hydroxyphenyl)propan-2-one
CID 130780288
potassium;hydride;(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetic acid
CID 173256865

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid (CID 118835510) is 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is CC(=O)C(Br)c1ccc(C(O)C(=O)O)c(O)c1.
What is the InChIKey of 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
The InChIKey is DBZSKIFPEAUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-5(13)9(12)6-2-3-7(8(14)4-6)10(15)11(16)17/h2-4,9-10,14-15H,1H3,(H,16,17).
What are the key properties of 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid?
2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid has a molecular weight of 303.11 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-bromo-2-oxopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118835510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).