methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

C11H11BrO6 — CID 171865363

IUPACmethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrO6/c1-16-11(15)10(14)9(13)5-2-7-8(3-6(5)12)18-4-17-7/h2-3,9-10,13-14H,4H2,1H3
InChIKeyGNQLTQOLTPRHQY-UHFFFAOYSA-N
MW319.11 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate

methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (PubChem CID 171865363) has the molecular formula C11H11BrO6 and a molecular weight of 319.11 g/mol. Its IUPAC name is methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
PubChem CID171865363
Molecular FormulaC11H11BrO6
Molecular Weight319.11 g/mol
Exact Mass317.97
IUPAC Namemethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrO6/c1-16-11(15)10(14)9(13)5-2-7-8(3-6(5)12)18-4-17-7/h2-3,9-10,13-14H,4H2,1H3
InChIKeyGNQLTQOLTPRHQY-UHFFFAOYSA-N
XLogP0.75
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,2,3-triol
CID 170819130
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate (CID 171865363) is methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
The InChIKey is GNQLTQOLTPRHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO6/c1-16-11(15)10(14)9(13)5-2-7-8(3-6(5)12)18-4-17-7/h2-3,9-10,13-14H,4H2,1H3.
What are the key properties of methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate?
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate has a molecular weight of 319.11 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).