isochromene-1,4-dione

C9H6O3 — CID 12695679

IUPACisochromene-1,4-dione
SMILESO=C1COC(=O)c2ccccc21
InChIInChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyFRPUZPKXFMJGKF-UHFFFAOYSA-N
MW162.14 g/mol
LogP1.04
Rot. Bonds

About isochromene-1,4-dione

isochromene-1,4-dione (PubChem CID 12695679) has the molecular formula C9H6O3 and a molecular weight of 162.14 g/mol. Its IUPAC name is isochromene-1,4-dione.

Molecular Properties

Compound Nameisochromene-1,4-dione
PubChem CID12695679
Molecular FormulaC9H6O3
Molecular Weight162.14 g/mol
Exact Mass162.03
IUPAC Nameisochromene-1,4-dione
SMILESO=C1COC(=O)c2ccccc21
InChIInChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2
InChIKeyFRPUZPKXFMJGKF-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isochromene-1,4-dione?
The IUPAC name of isochromene-1,4-dione (CID 12695679) is isochromene-1,4-dione.
What is the SMILES notation for isochromene-1,4-dione?
The canonical SMILES for isochromene-1,4-dione is O=C1COC(=O)c2ccccc21.
What is the InChIKey of isochromene-1,4-dione?
The InChIKey is FRPUZPKXFMJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-4H,5H2.
What are the key properties of isochromene-1,4-dione?
isochromene-1,4-dione has a molecular weight of 162.14 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isochromene-1,4-dione is sourced from PubChem (CID 12695679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).