1-methyl-3-phenacylpyrrolidine-2,5-dione

C13H13NO3 — CID 71420234

IUPAC1-methyl-3-phenacylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H13NO3/c1-14-12(16)8-10(13(14)17)7-11(15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHCRHOTAWLLUSIC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.26
Rot. Bonds3

About 1-methyl-3-phenacylpyrrolidine-2,5-dione

1-methyl-3-phenacylpyrrolidine-2,5-dione (PubChem CID 71420234) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-methyl-3-phenacylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-3-phenacylpyrrolidine-2,5-dione
PubChem CID71420234
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name1-methyl-3-phenacylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H13NO3/c1-14-12(16)8-10(13(14)17)7-11(15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyHCRHOTAWLLUSIC-UHFFFAOYSA-N
XLogP1.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenacylpyrrolidine-2,5-dione?
The IUPAC name of 1-methyl-3-phenacylpyrrolidine-2,5-dione (CID 71420234) is 1-methyl-3-phenacylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-methyl-3-phenacylpyrrolidine-2,5-dione?
The canonical SMILES for 1-methyl-3-phenacylpyrrolidine-2,5-dione is CN1C(=O)CC(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 1-methyl-3-phenacylpyrrolidine-2,5-dione?
The InChIKey is HCRHOTAWLLUSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-14-12(16)8-10(13(14)17)7-11(15)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of 1-methyl-3-phenacylpyrrolidine-2,5-dione?
1-methyl-3-phenacylpyrrolidine-2,5-dione has a molecular weight of 231.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenacylpyrrolidine-2,5-dione is sourced from PubChem (CID 71420234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).