8-bromo-4H-isochromene-1,3-dione

C9H5BrO3 — CID 23597432

IUPAC8-bromo-4H-isochromene-1,3-dione
SMILESO=C1Cc2cccc(Br)c2C(=O)O1
InChIInChI=1S/C9H5BrO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-3H,4H2
InChIKeyYDEVUDHZLVGDBS-UHFFFAOYSA-N
MW241.04 g/mol
LogP1.69
Rot. Bonds

About 8-bromo-4H-isochromene-1,3-dione

8-bromo-4H-isochromene-1,3-dione (PubChem CID 23597432) has the molecular formula C9H5BrO3 and a molecular weight of 241.04 g/mol. Its IUPAC name is 8-bromo-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name8-bromo-4H-isochromene-1,3-dione
PubChem CID23597432
Molecular FormulaC9H5BrO3
Molecular Weight241.04 g/mol
Exact Mass239.94
IUPAC Name8-bromo-4H-isochromene-1,3-dione
SMILESO=C1Cc2cccc(Br)c2C(=O)O1
InChIInChI=1S/C9H5BrO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-3H,4H2
InChIKeyYDEVUDHZLVGDBS-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4H-isochromene-1,3-dione?
The IUPAC name of 8-bromo-4H-isochromene-1,3-dione (CID 23597432) is 8-bromo-4H-isochromene-1,3-dione.
What is the SMILES notation for 8-bromo-4H-isochromene-1,3-dione?
The canonical SMILES for 8-bromo-4H-isochromene-1,3-dione is O=C1Cc2cccc(Br)c2C(=O)O1.
What is the InChIKey of 8-bromo-4H-isochromene-1,3-dione?
The InChIKey is YDEVUDHZLVGDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO3/c10-6-3-1-2-5-4-7(11)13-9(12)8(5)6/h1-3H,4H2.
What are the key properties of 8-bromo-4H-isochromene-1,3-dione?
8-bromo-4H-isochromene-1,3-dione has a molecular weight of 241.04 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4H-isochromene-1,3-dione is sourced from PubChem (CID 23597432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).