3-[(E)-but-2-enyl]pyrrole-2,5-dione

C8H9NO2 — CID 23506135

IUPAC3-[(E)-but-2-enyl]pyrrole-2,5-dione
SMILESC/C=C/CC1=CC(=O)NC1=O
InChIInChI=1S/C8H9NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h2-3,5H,4H2,1H3,(H,9,10,11)/b3-2+
InChIKeyVAKMTSAJOFIQLH-NSCUHMNNSA-N
MW151.16 g/mol
LogP0.54
Rot. Bonds2

About 3-[(E)-but-2-enyl]pyrrole-2,5-dione

3-[(E)-but-2-enyl]pyrrole-2,5-dione (PubChem CID 23506135) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]pyrrole-2,5-dione
PubChem CID23506135
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name3-[(E)-but-2-enyl]pyrrole-2,5-dione
SMILESC/C=C/CC1=CC(=O)NC1=O
InChIInChI=1S/C8H9NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h2-3,5H,4H2,1H3,(H,9,10,11)/b3-2+
InChIKeyVAKMTSAJOFIQLH-NSCUHMNNSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[(E)-but-2-enyl]pyrrole-2,5-dione?
The IUPAC name of 3-[(E)-but-2-enyl]pyrrole-2,5-dione (CID 23506135) is 3-[(E)-but-2-enyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]pyrrole-2,5-dione is C/C=C/CC1=CC(=O)NC1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]pyrrole-2,5-dione?
The InChIKey is VAKMTSAJOFIQLH-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H9NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h2-3,5H,4H2,1H3,(H,9,10,11)/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]pyrrole-2,5-dione?
3-[(E)-but-2-enyl]pyrrole-2,5-dione has a molecular weight of 151.16 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]pyrrole-2,5-dione is sourced from PubChem (CID 23506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).