4-but-2-enylpyrrolidine-2,3,5-trione

C8H9NO3 — CID 123532539

IUPAC4-but-2-enylpyrrolidine-2,3,5-trione
SMILESCC=CCC1C(=O)NC(=O)C1=O
InChIInChI=1S/C8H9NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-3,5H,4H2,1H3,(H,9,11,12)
InChIKeyGBZDYCHZDHGSMC-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.21
Rot. Bonds2

About 4-but-2-enylpyrrolidine-2,3,5-trione

4-but-2-enylpyrrolidine-2,3,5-trione (PubChem CID 123532539) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-but-2-enylpyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-but-2-enylpyrrolidine-2,3,5-trione
PubChem CID123532539
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-but-2-enylpyrrolidine-2,3,5-trione
SMILESCC=CCC1C(=O)NC(=O)C1=O
InChIInChI=1S/C8H9NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-3,5H,4H2,1H3,(H,9,11,12)
InChIKeyGBZDYCHZDHGSMC-UHFFFAOYSA-N
XLogP-0.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-enylpyrrolidine-2,3,5-trione?
The IUPAC name of 4-but-2-enylpyrrolidine-2,3,5-trione (CID 123532539) is 4-but-2-enylpyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-but-2-enylpyrrolidine-2,3,5-trione?
The canonical SMILES for 4-but-2-enylpyrrolidine-2,3,5-trione is CC=CCC1C(=O)NC(=O)C1=O.
What is the InChIKey of 4-but-2-enylpyrrolidine-2,3,5-trione?
The InChIKey is GBZDYCHZDHGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-3-4-5-6(10)8(12)9-7(5)11/h2-3,5H,4H2,1H3,(H,9,11,12).
What are the key properties of 4-but-2-enylpyrrolidine-2,3,5-trione?
4-but-2-enylpyrrolidine-2,3,5-trione has a molecular weight of 167.16 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enylpyrrolidine-2,3,5-trione is sourced from PubChem (CID 123532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).