pyrrolidine-3,4-dione

C4H5NO2 — CID 13027232

IUPACpyrrolidine-3,4-dione
SMILESO=C1CNCC1=O
InChIInChI=1S/C4H5NO2/c6-3-1-5-2-4(3)7/h5H,1-2H2
InChIKeyBHDAVTMCXVRKAS-UHFFFAOYSA-N
MW99.09 g/mol
LogP-1.27
Rot. Bonds

About pyrrolidine-3,4-dione

pyrrolidine-3,4-dione (PubChem CID 13027232) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is pyrrolidine-3,4-dione.

Molecular Properties

Compound Namepyrrolidine-3,4-dione
PubChem CID13027232
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Namepyrrolidine-3,4-dione
SMILESO=C1CNCC1=O
InChIInChI=1S/C4H5NO2/c6-3-1-5-2-4(3)7/h5H,1-2H2
InChIKeyBHDAVTMCXVRKAS-UHFFFAOYSA-N
XLogP-1.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3,4-dione?
The IUPAC name of pyrrolidine-3,4-dione (CID 13027232) is pyrrolidine-3,4-dione.
What is the SMILES notation for pyrrolidine-3,4-dione?
The canonical SMILES for pyrrolidine-3,4-dione is O=C1CNCC1=O.
What is the InChIKey of pyrrolidine-3,4-dione?
The InChIKey is BHDAVTMCXVRKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c6-3-1-5-2-4(3)7/h5H,1-2H2.
What are the key properties of pyrrolidine-3,4-dione?
pyrrolidine-3,4-dione has a molecular weight of 99.09 g/mol, XLogP of -1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3,4-dione is sourced from PubChem (CID 13027232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).