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

C11H11BrO5 — CID 117487765

IUPACmethyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(c(C)c1Br)OCO2
InChIInChI=1S/C11H11BrO5/c1-5-8(12)6(9(13)11(14)15-2)3-7-10(5)17-4-16-7/h3,9,13H,4H2,1-2H3
InChIKeyXNJBOCLQVRCMLQ-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.69
Rot. Bonds2

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

methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate (PubChem CID 117487765) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
PubChem CID117487765
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Namemethyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc2c(c(C)c1Br)OCO2
InChIInChI=1S/C11H11BrO5/c1-5-8(12)6(9(13)11(14)15-2)3-7-10(5)17-4-16-7/h3,9,13H,4H2,1-2H3
InChIKeyXNJBOCLQVRCMLQ-UHFFFAOYSA-N
XLogP1.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
3-amino-3-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117486124
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672
methyl 6-bromo-4-methyl-1,3-benzodioxole-5-carboxylate
CID 68791362
methyl 2-hydroxy-2-(5-methyl-1,3-benzodioxol-4-yl)acetate
CID 117321446
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
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate (CID 117487765) is methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate is COC(=O)C(O)c1cc2c(c(C)c1Br)OCO2.
What is the InChIKey of methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
The InChIKey is XNJBOCLQVRCMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c1-5-8(12)6(9(13)11(14)15-2)3-7-10(5)17-4-16-7/h3,9,13H,4H2,1-2H3.
What are the key properties of methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate?
methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate has a molecular weight of 303.11 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate is sourced from PubChem (CID 117487765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).