3-butylpyrrolidine-2,5-dione

C8H13NO2 — CID 14694508

IUPAC3-butylpyrrolidine-2,5-dione
SMILESCCCCC1CC(=O)NC1=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyVJXIFKZHWWSQBD-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.84
Rot. Bonds3

About 3-butylpyrrolidine-2,5-dione

3-butylpyrrolidine-2,5-dione (PubChem CID 14694508) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-butylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-butylpyrrolidine-2,5-dione
PubChem CID14694508
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-butylpyrrolidine-2,5-dione
SMILESCCCCC1CC(=O)NC1=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11)
InChIKeyVJXIFKZHWWSQBD-UHFFFAOYSA-N
XLogP0.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.84
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-butylpyrrolidine-2,5-dione?
The IUPAC name of 3-butylpyrrolidine-2,5-dione (CID 14694508) is 3-butylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-butylpyrrolidine-2,5-dione?
The canonical SMILES for 3-butylpyrrolidine-2,5-dione is CCCCC1CC(=O)NC1=O.
What is the InChIKey of 3-butylpyrrolidine-2,5-dione?
The InChIKey is VJXIFKZHWWSQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-6-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 3-butylpyrrolidine-2,5-dione?
3-butylpyrrolidine-2,5-dione has a molecular weight of 155.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylpyrrolidine-2,5-dione is sourced from PubChem (CID 14694508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).