3-acetyl-1-phenylpyrrolidine-2,4-dione

C12H11NO3 — CID 15088156

IUPAC3-acetyl-1-phenylpyrrolidine-2,4-dione
SMILESCC(=O)C1C(=O)CN(c2ccccc2)C1=O
InChIInChI=1S/C12H11NO3/c1-8(14)11-10(15)7-13(12(11)16)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyQBKVVMUXEOBMLS-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.81
Rot. Bonds2

About 3-acetyl-1-phenylpyrrolidine-2,4-dione

3-acetyl-1-phenylpyrrolidine-2,4-dione (PubChem CID 15088156) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-acetyl-1-phenylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-phenylpyrrolidine-2,4-dione
PubChem CID15088156
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-acetyl-1-phenylpyrrolidine-2,4-dione
SMILESCC(=O)C1C(=O)CN(c2ccccc2)C1=O
InChIInChI=1S/C12H11NO3/c1-8(14)11-10(15)7-13(12(11)16)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3
InChIKeyQBKVVMUXEOBMLS-UHFFFAOYSA-N
XLogP0.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-acetyl-1-phenylpyrrolidine-2,4-dione?
The IUPAC name of 3-acetyl-1-phenylpyrrolidine-2,4-dione (CID 15088156) is 3-acetyl-1-phenylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-acetyl-1-phenylpyrrolidine-2,4-dione?
The canonical SMILES for 3-acetyl-1-phenylpyrrolidine-2,4-dione is CC(=O)C1C(=O)CN(c2ccccc2)C1=O.
What is the InChIKey of 3-acetyl-1-phenylpyrrolidine-2,4-dione?
The InChIKey is QBKVVMUXEOBMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8(14)11-10(15)7-13(12(11)16)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3.
What are the key properties of 3-acetyl-1-phenylpyrrolidine-2,4-dione?
3-acetyl-1-phenylpyrrolidine-2,4-dione has a molecular weight of 217.22 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-phenylpyrrolidine-2,4-dione is sourced from PubChem (CID 15088156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).