5-butan-2-ylpyrrolidine-2,4-dione

C8H13NO2 — CID 19438026

IUPAC5-butan-2-ylpyrrolidine-2,4-dione
SMILESCCC(C)C1NC(=O)CC1=O
InChIInChI=1S/C8H13NO2/c1-3-5(2)8-6(10)4-7(11)9-8/h5,8H,3-4H2,1-2H3,(H,9,11)
InChIKeySBHIDTLZZMFMCL-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.49
Rot. Bonds2

About 5-butan-2-ylpyrrolidine-2,4-dione

5-butan-2-ylpyrrolidine-2,4-dione (PubChem CID 19438026) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-butan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name5-butan-2-ylpyrrolidine-2,4-dione
PubChem CID19438026
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name5-butan-2-ylpyrrolidine-2,4-dione
SMILESCCC(C)C1NC(=O)CC1=O
InChIInChI=1S/C8H13NO2/c1-3-5(2)8-6(10)4-7(11)9-8/h5,8H,3-4H2,1-2H3,(H,9,11)
InChIKeySBHIDTLZZMFMCL-UHFFFAOYSA-N
XLogP0.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
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 5-butan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of 5-butan-2-ylpyrrolidine-2,4-dione (CID 19438026) is 5-butan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for 5-butan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for 5-butan-2-ylpyrrolidine-2,4-dione is CCC(C)C1NC(=O)CC1=O.
What is the InChIKey of 5-butan-2-ylpyrrolidine-2,4-dione?
The InChIKey is SBHIDTLZZMFMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5(2)8-6(10)4-7(11)9-8/h5,8H,3-4H2,1-2H3,(H,9,11).
What are the key properties of 5-butan-2-ylpyrrolidine-2,4-dione?
5-butan-2-ylpyrrolidine-2,4-dione has a molecular weight of 155.20 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 19438026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).