2,5-dioxocyclopent-3-ene-1-carboxylic acid

C6H4O4 — CID 54153507

IUPAC2,5-dioxocyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(=O)C=CC1=O
InChIInChI=1S/C6H4O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2,5H,(H,9,10)
InChIKeyOJKAYIUZMOCSCE-UHFFFAOYSA-N
MW140.09 g/mol
LogP-0.60
Rot. Bonds1

About 2,5-dioxocyclopent-3-ene-1-carboxylic acid

2,5-dioxocyclopent-3-ene-1-carboxylic acid (PubChem CID 54153507) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is 2,5-dioxocyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dioxocyclopent-3-ene-1-carboxylic acid
PubChem CID54153507
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Name2,5-dioxocyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(=O)C=CC1=O
InChIInChI=1S/C6H4O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2,5H,(H,9,10)
InChIKeyOJKAYIUZMOCSCE-UHFFFAOYSA-N
XLogP-0.60
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,5-dioxocyclopent-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 2,5-dioxocyclopent-3-ene-1-carboxylic acid (CID 54153507) is 2,5-dioxocyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 2,5-dioxocyclopent-3-ene-1-carboxylic acid is O=C(O)C1C(=O)C=CC1=O.
What is the InChIKey of 2,5-dioxocyclopent-3-ene-1-carboxylic acid?
The InChIKey is OJKAYIUZMOCSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-3-1-2-4(8)5(3)6(9)10/h1-2,5H,(H,9,10).
What are the key properties of 2,5-dioxocyclopent-3-ene-1-carboxylic acid?
2,5-dioxocyclopent-3-ene-1-carboxylic acid has a molecular weight of 140.09 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxocyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 54153507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).