1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione

C8H9NO3 — CID 5366087

IUPAC1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione
SMILESC/C=C/C(=O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h2-3H,4-5H2,1H3/b3-2+
InChIKeyYDJGLOROCFTEKA-NSCUHMNNSA-N
MW167.16 g/mol
LogP0.24
Rot. Bonds1

About 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione

1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione (PubChem CID 5366087) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione
PubChem CID5366087
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione
SMILESC/C=C/C(=O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h2-3H,4-5H2,1H3/b3-2+
InChIKeyYDJGLOROCFTEKA-NSCUHMNNSA-N
XLogP0.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione (CID 5366087) is 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione is C/C=C/C(=O)N1C(=O)CCC1=O.
What is the InChIKey of 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione?
The InChIKey is YDJGLOROCFTEKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione?
1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione has a molecular weight of 167.16 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5366087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).