pyrrole-2,5-dione

C16H12N4O8 — CID 139055194

IUPACpyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/4C4H3NO2/c4*6-3-1-2-4(7)5-3/h4*1-2H,(H,5,6,7)
InChIKeyQVXZDHCOGOHPAA-UHFFFAOYSA-N
MW388.29 g/mol
LogP-3.20
Rot. Bonds

About pyrrole-2,5-dione

pyrrole-2,5-dione (PubChem CID 139055194) has the molecular formula C16H12N4O8 and a molecular weight of 388.29 g/mol. Its IUPAC name is pyrrole-2,5-dione.

Molecular Properties

Compound Namepyrrole-2,5-dione
PubChem CID139055194
Molecular FormulaC16H12N4O8
Molecular Weight388.29 g/mol
Exact Mass388.07
IUPAC Namepyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/4C4H3NO2/c4*6-3-1-2-4(7)5-3/h4*1-2H,(H,5,6,7)
InChIKeyQVXZDHCOGOHPAA-UHFFFAOYSA-N
XLogP-3.20
TPSA184.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 5-3.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 139055194) 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.O=C1C=CC(=O)N1.
What is the InChIKey of pyrrole-2,5-dione?
The InChIKey is QVXZDHCOGOHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H3NO2/c4*6-3-1-2-4(7)5-3/h4*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 388.29 g/mol, XLogP of -3.20, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrole-2,5-dione is sourced from PubChem (CID 139055194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).