3-acetylpyrrolidine-2,5-dione

C6H7NO3 — CID 15178180

IUPAC3-acetylpyrrolidine-2,5-dione
SMILESCC(=O)C1CC(=O)NC1=O
InChIInChI=1S/C6H7NO3/c1-3(8)4-2-5(9)7-6(4)10/h4H,2H2,1H3,(H,7,9,10)
InChIKeyMFYPBXLGKKGDOE-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.76
Rot. Bonds1

About 3-acetylpyrrolidine-2,5-dione

3-acetylpyrrolidine-2,5-dione (PubChem CID 15178180) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-acetylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-acetylpyrrolidine-2,5-dione
PubChem CID15178180
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-acetylpyrrolidine-2,5-dione
SMILESCC(=O)C1CC(=O)NC1=O
InChIInChI=1S/C6H7NO3/c1-3(8)4-2-5(9)7-6(4)10/h4H,2H2,1H3,(H,7,9,10)
InChIKeyMFYPBXLGKKGDOE-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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetylpyrrolidine-2,5-dione?
The IUPAC name of 3-acetylpyrrolidine-2,5-dione (CID 15178180) is 3-acetylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-acetylpyrrolidine-2,5-dione?
The canonical SMILES for 3-acetylpyrrolidine-2,5-dione is CC(=O)C1CC(=O)NC1=O.
What is the InChIKey of 3-acetylpyrrolidine-2,5-dione?
The InChIKey is MFYPBXLGKKGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3(8)4-2-5(9)7-6(4)10/h4H,2H2,1H3,(H,7,9,10).
What are the key properties of 3-acetylpyrrolidine-2,5-dione?
3-acetylpyrrolidine-2,5-dione 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 3-acetylpyrrolidine-2,5-dione is sourced from PubChem (CID 15178180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).