3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione

C13H21NO2 — CID 81314602

IUPAC3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione
SMILESCC1CC(C)(C)CCC1C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-8-7-13(2,3)5-4-9(8)10-6-11(15)14-12(10)16/h8-10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBZGAOZASAHEJHS-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.11
Rot. Bonds1

About 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione

3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione (PubChem CID 81314602) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione
PubChem CID81314602
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione
SMILESCC1CC(C)(C)CCC1C1CC(=O)NC1=O
InChIInChI=1S/C13H21NO2/c1-8-7-13(2,3)5-4-9(8)10-6-11(15)14-12(10)16/h8-10H,4-7H2,1-3H3,(H,14,15,16)
InChIKeyBZGAOZASAHEJHS-UHFFFAOYSA-N
XLogP2.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-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-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione (CID 81314602) is 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione is CC1CC(C)(C)CCC1C1CC(=O)NC1=O.
What is the InChIKey of 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione?
The InChIKey is BZGAOZASAHEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-8-7-13(2,3)5-4-9(8)10-6-11(15)14-12(10)16/h8-10H,4-7H2,1-3H3,(H,14,15,16).
What are the key properties of 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione?
3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,4-trimethylcyclohexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 81314602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).