3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid

C11H11BrO5 — CID 62395120

IUPAC3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C11H11BrO5/c12-7-3-6(8(13)5-10(14)15)4-9-11(7)17-2-1-16-9/h3-4,8,13H,1-2,5H2,(H,14,15)
InChIKeyFLYYQLYRXICAGW-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.73
Rot. Bonds3

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

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid (PubChem CID 62395120) has the molecular formula C11H11BrO5 and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
PubChem CID62395120
Molecular FormulaC11H11BrO5
Molecular Weight303.11 g/mol
Exact Mass301.98
IUPAC Name3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
SMILESO=C(O)CC(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C11H11BrO5/c12-7-3-6(8(13)5-10(14)15)4-9-11(7)17-2-1-16-9/h3-4,8,13H,1-2,5H2,(H,14,15)
InChIKeyFLYYQLYRXICAGW-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,3-thiazol-2-yl)ethanol
CID 79825201
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-thiophen-2-ylethanol
CID 65150352
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid (CID 62395120) is 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid is O=C(O)CC(O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid?
The InChIKey is FLYYQLYRXICAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO5/c12-7-3-6(8(13)5-10(14)15)4-9-11(7)17-2-1-16-9/h3-4,8,13H,1-2,5H2,(H,14,15).
What are the key properties of 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid?
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid has a molecular weight of 303.11 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid is sourced from PubChem (CID 62395120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).