3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione

C13H19NO3 — CID 139259789

IUPAC3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(C2CCCCC2=O)C1=O
InChIInChI=1S/C13H19NO3/c1-2-7-14-12(16)8-10(13(14)17)9-5-3-4-6-11(9)15/h9-10H,2-8H2,1H3
InChIKeyKGCLKJNEYAUBHU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.53
Rot. Bonds3

About 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione

3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione (PubChem CID 139259789) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione
PubChem CID139259789
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(C2CCCCC2=O)C1=O
InChIInChI=1S/C13H19NO3/c1-2-7-14-12(16)8-10(13(14)17)9-5-3-4-6-11(9)15/h9-10H,2-8H2,1H3
InChIKeyKGCLKJNEYAUBHU-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione (CID 139259789) is 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(C2CCCCC2=O)C1=O.
What is the InChIKey of 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione?
The InChIKey is KGCLKJNEYAUBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-7-14-12(16)8-10(13(14)17)9-5-3-4-6-11(9)15/h9-10H,2-8H2,1H3.
What are the key properties of 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione?
3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione has a molecular weight of 237.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxocyclohexyl)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 139259789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).