pyrrole-2,5-dione

C12H9N3O6 — CID 21271766

IUPACpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/3C4H3NO2/c3*6-3-1-2-4(7)5-3/h3*1-2H,(H,5,6,7)
InChIKeyWHSIWXIKBLQGIZ-UHFFFAOYSA-N
MW291.22 g/mol
LogP-2.40
Rot. Bonds

About pyrrole-2,5-dione

pyrrole-2,5-dione (PubChem CID 21271766) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is pyrrole-2,5-dione.

Molecular Properties

Compound Namepyrrole-2,5-dione
PubChem CID21271766
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Namepyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/3C4H3NO2/c3*6-3-1-2-4(7)5-3/h3*1-2H,(H,5,6,7)
InChIKeyWHSIWXIKBLQGIZ-UHFFFAOYSA-N
XLogP-2.40
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrole-2,5-dione?
The IUPAC name of pyrrole-2,5-dione (CID 21271766) is pyrrole-2,5-dione.
What is the SMILES notation for pyrrole-2,5-dione?
The canonical SMILES for pyrrole-2,5-dione is O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of pyrrole-2,5-dione?
The InChIKey is WHSIWXIKBLQGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H3NO2/c3*6-3-1-2-4(7)5-3/h3*1-2H,(H,5,6,7).
What are the key properties of pyrrole-2,5-dione?
pyrrole-2,5-dione has a molecular weight of 291.22 g/mol, XLogP of -2.40, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,5-dione is sourced from PubChem (CID 21271766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).