2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

C12H13BrO4 — CID 135741065

IUPAC2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)Cc1c(CBr)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyWQFJCRJWMJDNHA-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.83
Rot. Bonds5

About 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135741065) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID135741065
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCC(=O)Cc1c(CBr)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO4/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17)
InChIKeyWQFJCRJWMJDNHA-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
2-[2-amino-3-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118995862
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
1-[2-(bromomethyl)-6-fluorophenyl]propan-2-one
CID 130968306
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
2-[2-(3-bromo-2-oxopropyl)-3-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657293
2-[2-(3-bromo-2-oxopropyl)-3-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657561
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 135741065) is 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is CC(=O)Cc1c(CBr)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is WQFJCRJWMJDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(14)5-10-8(6-13)3-2-4-9(10)11(15)12(16)17/h2-4,11,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 301.14 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).