3,4-ditert-butylpyrrole-2,5-dione

C12H19NO2 — CID 149255246

IUPAC3,4-ditert-butylpyrrole-2,5-dione
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-11(2,3)7-8(12(4,5)6)10(15)13-9(7)14/h1-6H3,(H,13,14,15)
InChIKeyXODQLEXUOSMZJZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.03
Rot. Bonds

About 3,4-ditert-butylpyrrole-2,5-dione

3,4-ditert-butylpyrrole-2,5-dione (PubChem CID 149255246) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3,4-ditert-butylpyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-ditert-butylpyrrole-2,5-dione
PubChem CID149255246
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3,4-ditert-butylpyrrole-2,5-dione
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-11(2,3)7-8(12(4,5)6)10(15)13-9(7)14/h1-6H3,(H,13,14,15)
InChIKeyXODQLEXUOSMZJZ-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butylpyrrole-2,5-dione?
The IUPAC name of 3,4-ditert-butylpyrrole-2,5-dione (CID 149255246) is 3,4-ditert-butylpyrrole-2,5-dione.
What is the SMILES notation for 3,4-ditert-butylpyrrole-2,5-dione?
The canonical SMILES for 3,4-ditert-butylpyrrole-2,5-dione is CC(C)(C)C1=C(C(C)(C)C)C(=O)NC1=O.
What is the InChIKey of 3,4-ditert-butylpyrrole-2,5-dione?
The InChIKey is XODQLEXUOSMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-11(2,3)7-8(12(4,5)6)10(15)13-9(7)14/h1-6H3,(H,13,14,15).
What are the key properties of 3,4-ditert-butylpyrrole-2,5-dione?
3,4-ditert-butylpyrrole-2,5-dione has a molecular weight of 209.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylpyrrole-2,5-dione is sourced from PubChem (CID 149255246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).