1,2-benzodioxine-3,4-dione

C8H4O4 — CID 21103826

IUPAC1,2-benzodioxine-3,4-dione
SMILESO=c1ooc2ccccc2c1=O
InChIInChI=1S/C8H4O4/c9-7-5-3-1-2-4-6(5)11-12-8(7)10/h1-4H
InChIKeyPELFZSLCMUAKRZ-UHFFFAOYSA-N
MW164.12 g/mol
LogP0.75
Rot. Bonds

About 1,2-benzodioxine-3,4-dione

1,2-benzodioxine-3,4-dione (PubChem CID 21103826) has the molecular formula C8H4O4 and a molecular weight of 164.12 g/mol. Its IUPAC name is 1,2-benzodioxine-3,4-dione.

Molecular Properties

Compound Name1,2-benzodioxine-3,4-dione
PubChem CID21103826
Molecular FormulaC8H4O4
Molecular Weight164.12 g/mol
Exact Mass164.01
IUPAC Name1,2-benzodioxine-3,4-dione
SMILESO=c1ooc2ccccc2c1=O
InChIInChI=1S/C8H4O4/c9-7-5-3-1-2-4-6(5)11-12-8(7)10/h1-4H
InChIKeyPELFZSLCMUAKRZ-UHFFFAOYSA-N
XLogP0.75
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzodioxine-3,4-dione?
The IUPAC name of 1,2-benzodioxine-3,4-dione (CID 21103826) is 1,2-benzodioxine-3,4-dione.
What is the SMILES notation for 1,2-benzodioxine-3,4-dione?
The canonical SMILES for 1,2-benzodioxine-3,4-dione is O=c1ooc2ccccc2c1=O.
What is the InChIKey of 1,2-benzodioxine-3,4-dione?
The InChIKey is PELFZSLCMUAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O4/c9-7-5-3-1-2-4-6(5)11-12-8(7)10/h1-4H.
What are the key properties of 1,2-benzodioxine-3,4-dione?
1,2-benzodioxine-3,4-dione has a molecular weight of 164.12 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzodioxine-3,4-dione is sourced from PubChem (CID 21103826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).