6-bromo-1-oxoisochromene-3-carboxylic acid

C10H5BrO4 — CID 114517449

IUPAC6-bromo-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2c(=O)o1
InChIInChI=1S/C10H5BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-4H,(H,12,13)
InChIKeyIRPHPGXWDJFRIP-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.25
Rot. Bonds1

About 6-bromo-1-oxoisochromene-3-carboxylic acid

6-bromo-1-oxoisochromene-3-carboxylic acid (PubChem CID 114517449) has the molecular formula C10H5BrO4 and a molecular weight of 269.05 g/mol. Its IUPAC name is 6-bromo-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-1-oxoisochromene-3-carboxylic acid
PubChem CID114517449
Molecular FormulaC10H5BrO4
Molecular Weight269.05 g/mol
Exact Mass267.94
IUPAC Name6-bromo-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)ccc2c(=O)o1
InChIInChI=1S/C10H5BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-4H,(H,12,13)
InChIKeyIRPHPGXWDJFRIP-UHFFFAOYSA-N
XLogP2.25
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 6-methyl-1-oxoisochromene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-1-oxoisochromene-3-carboxylic acid (CID 114517449) is 6-bromo-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-1-oxoisochromene-3-carboxylic acid is O=C(O)c1cc2cc(Br)ccc2c(=O)o1.
What is the InChIKey of 6-bromo-1-oxoisochromene-3-carboxylic acid?
The InChIKey is IRPHPGXWDJFRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO4/c11-6-1-2-7-5(3-6)4-8(9(12)13)15-10(7)14/h1-4H,(H,12,13).
What are the key properties of 6-bromo-1-oxoisochromene-3-carboxylic acid?
6-bromo-1-oxoisochromene-3-carboxylic acid has a molecular weight of 269.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 114517449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).