4-ethylpyrrolidine-2,3,5-trione

C6H7NO3 — CID 57173569

IUPAC4-ethylpyrrolidine-2,3,5-trione
SMILESCCC1C(=O)NC(=O)C1=O
InChIInChI=1S/C6H7NO3/c1-2-3-4(8)6(10)7-5(3)9/h3H,2H2,1H3,(H,7,9,10)
InChIKeyLBVNUSXNDYUBSB-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.76
Rot. Bonds1

About 4-ethylpyrrolidine-2,3,5-trione

4-ethylpyrrolidine-2,3,5-trione (PubChem CID 57173569) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 4-ethylpyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name4-ethylpyrrolidine-2,3,5-trione
PubChem CID57173569
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name4-ethylpyrrolidine-2,3,5-trione
SMILESCCC1C(=O)NC(=O)C1=O
InChIInChI=1S/C6H7NO3/c1-2-3-4(8)6(10)7-5(3)9/h3H,2H2,1H3,(H,7,9,10)
InChIKeyLBVNUSXNDYUBSB-UHFFFAOYSA-N
XLogP-0.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylpyrrolidine-2,3,5-trione?
The IUPAC name of 4-ethylpyrrolidine-2,3,5-trione (CID 57173569) is 4-ethylpyrrolidine-2,3,5-trione.
What is the SMILES notation for 4-ethylpyrrolidine-2,3,5-trione?
The canonical SMILES for 4-ethylpyrrolidine-2,3,5-trione is CCC1C(=O)NC(=O)C1=O.
What is the InChIKey of 4-ethylpyrrolidine-2,3,5-trione?
The InChIKey is LBVNUSXNDYUBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-3-4(8)6(10)7-5(3)9/h3H,2H2,1H3,(H,7,9,10).
What are the key properties of 4-ethylpyrrolidine-2,3,5-trione?
4-ethylpyrrolidine-2,3,5-trione has a molecular weight of 141.13 g/mol, XLogP of -0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylpyrrolidine-2,3,5-trione is sourced from PubChem (CID 57173569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).