benzo[e][2]benzofuran-1,3-dione

C12H6O3 — CID 21437

IUPACbenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C12H6O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-6H
InChIKeyIDVDAZFXGGNIDQ-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.15
Rot. Bonds

About benzo[e][2]benzofuran-1,3-dione

benzo[e][2]benzofuran-1,3-dione (PubChem CID 21437) has the molecular formula C12H6O3 and a molecular weight of 198.18 g/mol. Its IUPAC name is benzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Namebenzo[e][2]benzofuran-1,3-dione
PubChem CID21437
Molecular FormulaC12H6O3
Molecular Weight198.18 g/mol
Exact Mass198.03
IUPAC Namebenzo[e][2]benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C12H6O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-6H
InChIKeyIDVDAZFXGGNIDQ-UHFFFAOYSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.15
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 benzo[e][2]benzofuran-1,3-dione?
The IUPAC name of benzo[e][2]benzofuran-1,3-dione (CID 21437) is benzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for benzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for benzo[e][2]benzofuran-1,3-dione is O=C1OC(=O)c2c1ccc1ccccc21.
What is the InChIKey of benzo[e][2]benzofuran-1,3-dione?
The InChIKey is IDVDAZFXGGNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O3/c13-11-9-6-5-7-3-1-2-4-8(7)10(9)12(14)15-11/h1-6H.
What are the key properties of benzo[e][2]benzofuran-1,3-dione?
benzo[e][2]benzofuran-1,3-dione has a molecular weight of 198.18 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 21437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).