3-tert-butyl-1-methylpyrrole-2,5-dione

C9H13NO2 — CID 14736438

IUPAC3-tert-butyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C9H13NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5H,1-4H3
InChIKeyBNEYRQXRWUUKDV-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.96
Rot. Bonds

About 3-tert-butyl-1-methylpyrrole-2,5-dione

3-tert-butyl-1-methylpyrrole-2,5-dione (PubChem CID 14736438) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-methylpyrrole-2,5-dione
PubChem CID14736438
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-tert-butyl-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C9H13NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5H,1-4H3
InChIKeyBNEYRQXRWUUKDV-UHFFFAOYSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
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-tert-butyl-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-tert-butyl-1-methylpyrrole-2,5-dione (CID 14736438) is 3-tert-butyl-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-methylpyrrole-2,5-dione is CN1C(=O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-methylpyrrole-2,5-dione?
The InChIKey is BNEYRQXRWUUKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5H,1-4H3.
What are the key properties of 3-tert-butyl-1-methylpyrrole-2,5-dione?
3-tert-butyl-1-methylpyrrole-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 14736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).