7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid

C11H9BrO4 — CID 17015056

IUPAC7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C11H9BrO4/c1-11(10(14)15)5-6-2-3-7(12)4-8(6)9(13)16-11/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHADYBUOGLZAULR-UHFFFAOYSA-N
MW285.09 g/mol
LogP2.01
Rot. Bonds1

About 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid

7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid (PubChem CID 17015056) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid
PubChem CID17015056
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid
SMILESCC1(C(=O)O)Cc2ccc(Br)cc2C(=O)O1
InChIInChI=1S/C11H9BrO4/c1-11(10(14)15)5-6-2-3-7(12)4-8(6)9(13)16-11/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHADYBUOGLZAULR-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid?
The IUPAC name of 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid (CID 17015056) is 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid.
What is the SMILES notation for 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid?
The canonical SMILES for 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid is CC1(C(=O)O)Cc2ccc(Br)cc2C(=O)O1.
What is the InChIKey of 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid?
The InChIKey is HADYBUOGLZAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-11(10(14)15)5-6-2-3-7(12)4-8(6)9(13)16-11/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid?
7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid has a molecular weight of 285.09 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 7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylic acid is sourced from PubChem (CID 17015056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).