2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

C12H13BrO5 — CID 134657364

IUPAC2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1CO
InChIInChI=1S/C12H13BrO5/c1-6(13)10(15)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,6,11,14,16H,5H2,1H3,(H,17,18)
InChIKeyLWUVMVRRHONIAW-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.26
Rot. Bonds5

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

2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 134657364) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
PubChem CID134657364
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESCC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1CO
InChIInChI=1S/C12H13BrO5/c1-6(13)10(15)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,6,11,14,16H,5H2,1H3,(H,17,18)
InChIKeyLWUVMVRRHONIAW-UHFFFAOYSA-N
XLogP1.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.26
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-(2-bromopropanoyl)-4-(difluoromethyl)phenyl]acetic acid
CID 170837927
2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-hydroxy-2-[3-(hydroxymethyl)-4-(2-oxopropyl)phenyl]acetic acid
CID 134657390
2-[3-(2-bromopropanoyl)-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134657995
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
(2R)-2-(3,4-diethylphenyl)-2-hydroxyacetic acid
CID 57059044
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[2-(2-bromopropanoyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741131
2-[3-(bromomethyl)-4-(1-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740698
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (CID 134657364) is 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is CC(Br)C(=O)c1cc(C(O)C(=O)O)ccc1CO.
What is the InChIKey of 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is LWUVMVRRHONIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-6(13)10(15)9-4-7(11(16)12(17)18)2-3-8(9)5-14/h2-4,6,11,14,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 317.14 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134657364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).