2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid

C10H9BrO5 — CID 117466612

IUPAC2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H9BrO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2,9,12H,3-4H2,(H,13,14)
InChIKeyBDGVDNYJKVCSNC-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.43
Rot. Bonds2

About 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid

2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid (PubChem CID 117466612) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
PubChem CID117466612
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Name2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H9BrO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2,9,12H,3-4H2,(H,13,14)
InChIKeyBDGVDNYJKVCSNC-UHFFFAOYSA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
CID 84704764
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117385448
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
CID 84709288
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564
2-(3-bromo-2-fluoro-6-iodophenyl)-2-hydroxyacetic acid
CID 171001373
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid (CID 117466612) is 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid is O=C(O)C(O)c1c(Br)ccc2c1COCO2.
What is the InChIKey of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid?
The InChIKey is BDGVDNYJKVCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2,9,12H,3-4H2,(H,13,14).
What are the key properties of 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid?
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid has a molecular weight of 289.08 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).