3-but-2-enyl-4-methylpyrrolidine-2,5-dione

C9H13NO2 — CID 67061088

IUPAC3-but-2-enyl-4-methylpyrrolidine-2,5-dione
SMILESCC=CCC1C(=O)NC(=O)C1C
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,6-7H,5H2,1-2H3,(H,10,11,12)
InChIKeyJFUOAGBSDGCVES-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.86
Rot. Bonds2

About 3-but-2-enyl-4-methylpyrrolidine-2,5-dione

3-but-2-enyl-4-methylpyrrolidine-2,5-dione (PubChem CID 67061088) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-but-2-enyl-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-but-2-enyl-4-methylpyrrolidine-2,5-dione
PubChem CID67061088
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-but-2-enyl-4-methylpyrrolidine-2,5-dione
SMILESCC=CCC1C(=O)NC(=O)C1C
InChIInChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,6-7H,5H2,1-2H3,(H,10,11,12)
InChIKeyJFUOAGBSDGCVES-UHFFFAOYSA-N
XLogP0.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.86
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-but-2-enyl-4-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-but-2-enyl-4-methylpyrrolidine-2,5-dione (CID 67061088) is 3-but-2-enyl-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-but-2-enyl-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-but-2-enyl-4-methylpyrrolidine-2,5-dione is CC=CCC1C(=O)NC(=O)C1C.
What is the InChIKey of 3-but-2-enyl-4-methylpyrrolidine-2,5-dione?
The InChIKey is JFUOAGBSDGCVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-4-5-7-6(2)8(11)10-9(7)12/h3-4,6-7H,5H2,1-2H3,(H,10,11,12).
What are the key properties of 3-but-2-enyl-4-methylpyrrolidine-2,5-dione?
3-but-2-enyl-4-methylpyrrolidine-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 67061088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).