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

C11H11BrO4 — CID 105426519

IUPACmethyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrO4/c1-6(11(13)14-2)7-3-9-10(4-8(7)12)16-5-15-9/h3-4,6H,5H2,1-2H3
InChIKeyKWKVWUXWTBIMES-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.45
Rot. Bonds2

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

methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate (PubChem CID 105426519) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
PubChem CID105426519
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Namemethyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
SMILESCOC(=O)C(C)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C11H11BrO4/c1-6(11(13)14-2)7-3-9-10(4-8(7)12)16-5-15-9/h3-4,6H,5H2,1-2H3
InChIKeyKWKVWUXWTBIMES-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
5-bromo-6-(dimethoxymethyl)-1,3-benzodioxole
CID 11054906
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 22467204
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
(1S,2R)-1-amino-1-(6-bromo-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171270624
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
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
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate (CID 105426519) is methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate is COC(=O)C(C)c1cc2c(cc1Br)OCO2.
What is the InChIKey of methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is KWKVWUXWTBIMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-6(11(13)14-2)7-3-9-10(4-8(7)12)16-5-15-9/h3-4,6H,5H2,1-2H3.
What are the key properties of methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate?
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 287.11 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 105426519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).