3H-pyrrole-4,5-dione

C4H3NO2 — CID 54234144

IUPAC3H-pyrrole-4,5-dione
SMILESO=C1CC=NC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-5-4(3)7/h2H,1H2
InChIKeyQLILJMYXMPWURR-UHFFFAOYSA-N
MW97.07 g/mol
LogP-0.44
Rot. Bonds

About 3H-pyrrole-4,5-dione

3H-pyrrole-4,5-dione (PubChem CID 54234144) has the molecular formula C4H3NO2 and a molecular weight of 97.07 g/mol. Its IUPAC name is 3H-pyrrole-4,5-dione.

Molecular Properties

Compound Name3H-pyrrole-4,5-dione
PubChem CID54234144
Molecular FormulaC4H3NO2
Molecular Weight97.07 g/mol
Exact Mass97.02
IUPAC Name3H-pyrrole-4,5-dione
SMILESO=C1CC=NC1=O
InChIInChI=1S/C4H3NO2/c6-3-1-2-5-4(3)7/h2H,1H2
InChIKeyQLILJMYXMPWURR-UHFFFAOYSA-N
XLogP-0.44
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.07
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3H-pyrrole-4,5-dione?
The IUPAC name of 3H-pyrrole-4,5-dione (CID 54234144) is 3H-pyrrole-4,5-dione.
What is the SMILES notation for 3H-pyrrole-4,5-dione?
The canonical SMILES for 3H-pyrrole-4,5-dione is O=C1CC=NC1=O.
What is the InChIKey of 3H-pyrrole-4,5-dione?
The InChIKey is QLILJMYXMPWURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2/c6-3-1-2-5-4(3)7/h2H,1H2.
What are the key properties of 3H-pyrrole-4,5-dione?
3H-pyrrole-4,5-dione has a molecular weight of 97.07 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrole-4,5-dione is sourced from PubChem (CID 54234144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).