2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid

C12H13BrO5 — CID 135740885

IUPAC2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1c(CO)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c13-5-8(15)4-10-7(6-14)2-1-3-9(10)11(16)12(17)18/h1-3,11,14,16H,4-6H2,(H,17,18)
InChIKeyGESGMYFYTDANFB-UHFFFAOYSA-N
MW317.14 g/mol
LogP0.80
Rot. Bonds6

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

2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 135740885) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
PubChem CID135740885
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1c(CO)cccc1C(O)C(=O)O
InChIInChI=1S/C12H13BrO5/c13-5-8(15)4-10-7(6-14)2-1-3-9(10)11(16)12(17)18/h1-3,11,14,16H,4-6H2,(H,17,18)
InChIKeyGESGMYFYTDANFB-UHFFFAOYSA-N
XLogP0.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 50.80
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-(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-hydroxy-2-[3-(hydroxymethyl)-2-(2-oxopropyl)phenyl]acetic acid
CID 134657368
2-[3-(chloromethyl)-2-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135740724
2-[3-(bromomethyl)-2-(2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 135741065
2-[2-(3-chloro-2-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134657065
3-[2-(bromomethyl)-3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134656190
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
2-[3-(2-bromopropanoyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657344
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
2-[3-(3-bromopropyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657241

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid (CID 135740885) is 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is O=C(CBr)Cc1c(CO)cccc1C(O)C(=O)O.
What is the InChIKey of 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is GESGMYFYTDANFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c13-5-8(15)4-10-7(6-14)2-1-3-9(10)11(16)12(17)18/h1-3,11,14,16H,4-6H2,(H,17,18).
What are the key properties of 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid?
2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 317.14 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-oxopropyl)-3-(hydroxymethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).