3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

C11H11BrO5 — CID 117487772

IUPAC3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H11BrO5/c12-9-10(15)6(1-2-8(13)14)5-7-11(9)17-4-3-16-7/h5,15H,1-4H2,(H,13,14)
InChIKeyAEKSWMAWAVSJIW-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.94
Rot. Bonds3

About 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid

3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (PubChem CID 117487772) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
PubChem CID117487772
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
SMILESO=C(O)CCc1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H11BrO5/c12-9-10(15)6(1-2-8(13)14)5-7-11(9)17-4-3-16-7/h5,15H,1-4H2,(H,13,14)
InChIKeyAEKSWMAWAVSJIW-UHFFFAOYSA-N
XLogP1.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanoic acid
CID 117469937
3-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117490209
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
3-(7-fluoro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 84703227
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117434366
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid (CID 117487772) is 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is O=C(O)CCc1cc2c(c(Br)c1O)OCCO2.
What is the InChIKey of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
The InChIKey is AEKSWMAWAVSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c12-9-10(15)6(1-2-8(13)14)5-7-11(9)17-4-3-16-7/h5,15H,1-4H2,(H,13,14).
What are the key properties of 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid?
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid has a molecular weight of 303.11 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid is sourced from PubChem (CID 117487772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).