2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

C9H7BrO5 — CID 117439384

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H7BrO5/c10-5-2-7-6(14-3-15-7)1-4(5)8(11)9(12)13/h1-2,8,11H,3H2,(H,12,13)
InChIKeyZOXFPAGNAKGFOY-UHFFFAOYSA-N
MW275.05 g/mol
LogP1.30
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid (PubChem CID 117439384) has the molecular formula C9H7BrO5 and a molecular weight of 275.05 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
PubChem CID117439384
Molecular FormulaC9H7BrO5
Molecular Weight275.05 g/mol
Exact Mass273.95
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H7BrO5/c10-5-2-7-6(14-3-15-7)1-4(5)8(11)9(12)13/h1-2,8,11H,3H2,(H,12,13)
InChIKeyZOXFPAGNAKGFOY-UHFFFAOYSA-N
XLogP1.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-(2,4,5-tribromophenyl)acetic acid
CID 119006562
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 130699884
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
2-(2,5-dibromo-4-methylphenyl)-2-hydroxyacetic acid
CID 171003131
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid (CID 117439384) is 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid is O=C(O)C(O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The InChIKey is ZOXFPAGNAKGFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO5/c10-5-2-7-6(14-3-15-7)1-4(5)8(11)9(12)13/h1-2,8,11H,3H2,(H,12,13).
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid has a molecular weight of 275.05 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117439384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).