1,3-dibutylpyrrolidine-2,4-dione

C12H21NO2 — CID 139219080

IUPAC1,3-dibutylpyrrolidine-2,4-dione
SMILESCCCCC1C(=O)CN(CCCC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyPYAWVCCVAYHUCE-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.00
Rot. Bonds6

About 1,3-dibutylpyrrolidine-2,4-dione

1,3-dibutylpyrrolidine-2,4-dione (PubChem CID 139219080) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1,3-dibutylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name1,3-dibutylpyrrolidine-2,4-dione
PubChem CID139219080
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1,3-dibutylpyrrolidine-2,4-dione
SMILESCCCCC1C(=O)CN(CCCC)C1=O
InChIInChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h10H,3-9H2,1-2H3
InChIKeyPYAWVCCVAYHUCE-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutylpyrrolidine-2,4-dione?
The IUPAC name of 1,3-dibutylpyrrolidine-2,4-dione (CID 139219080) is 1,3-dibutylpyrrolidine-2,4-dione.
What is the SMILES notation for 1,3-dibutylpyrrolidine-2,4-dione?
The canonical SMILES for 1,3-dibutylpyrrolidine-2,4-dione is CCCCC1C(=O)CN(CCCC)C1=O.
What is the InChIKey of 1,3-dibutylpyrrolidine-2,4-dione?
The InChIKey is PYAWVCCVAYHUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-7-10-11(14)9-13(12(10)15)8-6-4-2/h10H,3-9H2,1-2H3.
What are the key properties of 1,3-dibutylpyrrolidine-2,4-dione?
1,3-dibutylpyrrolidine-2,4-dione has a molecular weight of 211.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutylpyrrolidine-2,4-dione is sourced from PubChem (CID 139219080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).