6-bromo-4H-1,3-benzodioxine-8-carboxylic acid

C9H7BrO4 — CID 83901717

IUPAC6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1OCOC2
InChIInChI=1S/C9H7BrO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKeyWPYMOMFTSWFDKI-UHFFFAOYSA-N
MW259.05 g/mol
LogP2.01
Rot. Bonds1

About 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid

6-bromo-4H-1,3-benzodioxine-8-carboxylic acid (PubChem CID 83901717) has the molecular formula C9H7BrO4 and a molecular weight of 259.05 g/mol. Its IUPAC name is 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
PubChem CID83901717
Molecular FormulaC9H7BrO4
Molecular Weight259.05 g/mol
Exact Mass257.95
IUPAC Name6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1OCOC2
InChIInChI=1S/C9H7BrO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKeyWPYMOMFTSWFDKI-UHFFFAOYSA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
CID 117498058
1-[(6-bromo-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117458860
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-2-methylpropan-1-ol
CID 117463066
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
3-(6-bromo-4H-1,3-benzodioxin-8-yl)propan-1-amine
CID 83903751
2-(6-bromo-4H-1,3-benzodioxin-8-yl)-N-methylethanamine
CID 83903752
1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutan-1-amine
CID 117456869
1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83903509
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
(6-fluoro-4H-1,3-benzodioxin-8-yl)-(4-methylpiperazin-1-yl)methanone
CID 139562785

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid?
The IUPAC name of 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid (CID 83901717) is 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid.
What is the SMILES notation for 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid?
The canonical SMILES for 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid is O=C(O)c1cc(Br)cc2c1OCOC2.
What is the InChIKey of 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid?
The InChIKey is WPYMOMFTSWFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12).
What are the key properties of 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid?
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid has a molecular weight of 259.05 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4H-1,3-benzodioxine-8-carboxylic acid is sourced from PubChem (CID 83901717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).