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

C12H12Br2O4 — CID 134655912

IUPAC2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1c(CBr)cccc1C(O)C(=O)O
InChIInChI=1S/C12H12Br2O4/c1-6(14)10(15)9-7(5-13)3-2-4-8(9)11(16)12(17)18/h2-4,6,11,16H,5H2,1H3,(H,17,18)
InChIKeyGGHQPPZPGZPFRF-UHFFFAOYSA-N
MW380.03 g/mol
LogP2.67
Rot. Bonds5

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

2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134655912) has the molecular formula C12H12Br2O4 and a molecular weight of 380.03 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
PubChem CID134655912
Molecular FormulaC12H12Br2O4
Molecular Weight380.03 g/mol
Exact Mass377.91
IUPAC Name2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1c(CBr)cccc1C(O)C(=O)O
InChIInChI=1S/C12H12Br2O4/c1-6(14)10(15)9-7(5-13)3-2-4-8(9)11(16)12(17)18/h2-4,6,11,16H,5H2,1H3,(H,17,18)
InChIKeyGGHQPPZPGZPFRF-UHFFFAOYSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.03
LogP ≤ 52.67
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-[2-(2-bromopropanoyl)-3-methylphenyl]-2-hydroxyacetic acid
CID 134657711
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563
2-[3-(2-bromopropanoyl)-2-methoxyphenyl]-2-hydroxyacetic acid
CID 134657636
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
2-bromo-1-[3-(bromomethyl)-2-fluorophenyl]propan-1-one
CID 130924550
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135740885

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid (CID 134655912) is 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid is CC(Br)C(=O)c1c(CBr)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is GGHQPPZPGZPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O4/c1-6(14)10(15)9-7(5-13)3-2-4-8(9)11(16)12(17)18/h2-4,6,11,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid?
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 380.03 g/mol, XLogP of 2.67, 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-bromopropanoyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134655912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).