methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate

C10H9BrO6 — CID 117490165

IUPACmethyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H9BrO6/c1-15-10(14)8(13)4-2-5-9(17-3-16-5)6(11)7(4)12/h2,8,12-13H,3H2,1H3
InChIKeyBNRNJVIGGHLHEV-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.09
Rot. Bonds2

About methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate

methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate (PubChem CID 117490165) has the molecular formula C10H9BrO6 and a molecular weight of 305.08 g/mol. Its IUPAC name is methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
PubChem CID117490165
Molecular FormulaC10H9BrO6
Molecular Weight305.08 g/mol
Exact Mass303.96
IUPAC Namemethyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(c(Br)c1O)OCO2
InChIInChI=1S/C10H9BrO6/c1-15-10(14)8(13)4-2-5-9(17-3-16-5)6(11)7(4)12/h2,8,12-13H,3H2,1H3
InChIKeyBNRNJVIGGHLHEV-UHFFFAOYSA-N
XLogP1.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117487765
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
[5-(1-hydroxy-2-methoxy-2-oxoethyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117388047
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate (CID 117490165) is methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc2c(c(Br)c1O)OCO2.
What is the InChIKey of methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The InChIKey is BNRNJVIGGHLHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO6/c1-15-10(14)8(13)4-2-5-9(17-3-16-5)6(11)7(4)12/h2,8,12-13H,3H2,1H3.
What are the key properties of methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate has a molecular weight of 305.08 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117490165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).