4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid

C13H6O5 — CID 58260130

IUPAC4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H6O5/c14-10-6-3-1-2-4-7(6)11(15)12-8(10)5-9(18-12)13(16)17/h1-5H,(H,16,17)
InChIKeyJHHXQQALJIOVBY-UHFFFAOYSA-N
MW242.19 g/mol
LogP1.75
Rot. Bonds1

About 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid

4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid (PubChem CID 58260130) has the molecular formula C13H6O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
PubChem CID58260130
Molecular FormulaC13H6O5
Molecular Weight242.19 g/mol
Exact Mass242.02
IUPAC Name4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H6O5/c14-10-6-3-1-2-4-7(6)11(15)12-8(10)5-9(18-12)13(16)17/h1-5H,(H,16,17)
InChIKeyJHHXQQALJIOVBY-UHFFFAOYSA-N
XLogP1.75
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid?
The IUPAC name of 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid (CID 58260130) is 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid?
The canonical SMILES for 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid is O=C(O)c1cc2c(o1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid?
The InChIKey is JHHXQQALJIOVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O5/c14-10-6-3-1-2-4-7(6)11(15)12-8(10)5-9(18-12)13(16)17/h1-5H,(H,16,17).
What are the key properties of 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid?
4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 58260130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).