1H-isochromene-5,8-dione

C9H6O3 — CID 19973399

IUPAC1H-isochromene-5,8-dione
SMILESO=C1C=CC(=O)C2=C1C=COC2
InChIInChI=1S/C9H6O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-4H,5H2
InChIKeyXLYQMDFMEVNTQC-UHFFFAOYSA-N
MW162.14 g/mol
LogP0.53
Rot. Bonds

About 1H-isochromene-5,8-dione

1H-isochromene-5,8-dione (PubChem CID 19973399) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is 1H-isochromene-5,8-dione.

Molecular Properties

Compound Name1H-isochromene-5,8-dione
PubChem CID19973399
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Name1H-isochromene-5,8-dione
SMILESO=C1C=CC(=O)C2=C1C=COC2
InChIInChI=1S/C9H6O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-4H,5H2
InChIKeyXLYQMDFMEVNTQC-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-isochromene-5,8-dione?
The IUPAC name of 1H-isochromene-5,8-dione (CID 19973399) is 1H-isochromene-5,8-dione.
What is the SMILES notation for 1H-isochromene-5,8-dione?
The canonical SMILES for 1H-isochromene-5,8-dione is O=C1C=CC(=O)C2=C1C=COC2.
What is the InChIKey of 1H-isochromene-5,8-dione?
The InChIKey is XLYQMDFMEVNTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-4H,5H2.
What are the key properties of 1H-isochromene-5,8-dione?
1H-isochromene-5,8-dione has a molecular weight of 162.14 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-isochromene-5,8-dione is sourced from PubChem (CID 19973399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).