2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid

C10H9BrO4 — CID 4291644

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESO=C(O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C10H9BrO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13)
InChIKeyRAWVTZMLRYXFNQ-UHFFFAOYSA-N
MW273.08 g/mol
LogP1.85
Rot. Bonds2

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

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (PubChem CID 4291644) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
PubChem CID4291644
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
SMILESO=C(O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C10H9BrO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13)
InChIKeyRAWVTZMLRYXFNQ-UHFFFAOYSA-N
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid (CID 4291644) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is O=C(O)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
The InChIKey is RAWVTZMLRYXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-7-5-9-8(14-1-2-15-9)3-6(7)4-10(12)13/h3,5H,1-2,4H2,(H,12,13).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid has a molecular weight of 273.08 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid is sourced from PubChem (CID 4291644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).