4H-isochromene-1,3-dione

C9H6O3 — CID 12801

IUPAC4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2
InChIKeyAKHSBAVQPIRVAG-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.93
Rot. Bonds

About 4H-isochromene-1,3-dione

4H-isochromene-1,3-dione (PubChem CID 12801) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4H-isochromene-1,3-dione
PubChem CID12801
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1
InChIInChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2
InChIKeyAKHSBAVQPIRVAG-UHFFFAOYSA-N
XLogP0.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 50.93
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 4H-isochromene-1,3-dione?
The IUPAC name of 4H-isochromene-1,3-dione (CID 12801) is 4H-isochromene-1,3-dione.
What is the SMILES notation for 4H-isochromene-1,3-dione?
The canonical SMILES for 4H-isochromene-1,3-dione is O=C1Cc2ccccc2C(=O)O1.
What is the InChIKey of 4H-isochromene-1,3-dione?
The InChIKey is AKHSBAVQPIRVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2.
What are the key properties of 4H-isochromene-1,3-dione?
4H-isochromene-1,3-dione has a molecular weight of 162.14 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-isochromene-1,3-dione is sourced from PubChem (CID 12801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).