3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione

C9H15NO2 — CID 130027634

IUPAC3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione
SMILESCCC1C(=O)CN(C(C)C)C1=O
InChIInChI=1S/C9H15NO2/c1-4-7-8(11)5-10(6(2)3)9(7)12/h6-7H,4-5H2,1-3H3
InChIKeyJLVQPJCUBIFQER-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.83
Rot. Bonds2

About 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione

3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione (PubChem CID 130027634) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione
PubChem CID130027634
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione
SMILESCCC1C(=O)CN(C(C)C)C1=O
InChIInChI=1S/C9H15NO2/c1-4-7-8(11)5-10(6(2)3)9(7)12/h6-7H,4-5H2,1-3H3
InChIKeyJLVQPJCUBIFQER-UHFFFAOYSA-N
XLogP0.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.83
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 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione (CID 130027634) is 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione is CCC1C(=O)CN(C(C)C)C1=O.
What is the InChIKey of 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione?
The InChIKey is JLVQPJCUBIFQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-7-8(11)5-10(6(2)3)9(7)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione?
3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione has a molecular weight of 169.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 130027634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).