3,4-ditert-butyl-1-methylpyrrole-2,5-dione

C13H21NO2 — CID 23592089

IUPAC3,4-ditert-butyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H21NO2/c1-12(2,3)8-9(13(4,5)6)11(16)14(7)10(8)15/h1-7H3
InChIKeySGHIWAHUESPFIP-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.37
Rot. Bonds

About 3,4-ditert-butyl-1-methylpyrrole-2,5-dione

3,4-ditert-butyl-1-methylpyrrole-2,5-dione (PubChem CID 23592089) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methylpyrrole-2,5-dione
PubChem CID23592089
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3,4-ditert-butyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H21NO2/c1-12(2,3)8-9(13(4,5)6)11(16)14(7)10(8)15/h1-7H3
InChIKeySGHIWAHUESPFIP-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-ditert-butyl-1-methylpyrrole-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 3,4-ditert-butyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3,4-ditert-butyl-1-methylpyrrole-2,5-dione (CID 23592089) is 3,4-ditert-butyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-ditert-butyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3,4-ditert-butyl-1-methylpyrrole-2,5-dione is CN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methylpyrrole-2,5-dione?
The InChIKey is SGHIWAHUESPFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(2,3)8-9(13(4,5)6)11(16)14(7)10(8)15/h1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methylpyrrole-2,5-dione?
3,4-ditert-butyl-1-methylpyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 23592089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).