3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione

C13H13NO4 — CID 18926731

IUPAC3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione
SMILESCOc1ccc(N2CC(=O)C(C(C)=O)C2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)12-11(16)7-14(13(12)17)9-3-5-10(18-2)6-4-9/h3-6,12H,7H2,1-2H3
InChIKeyDKHYXXUHOICSON-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.82
Rot. Bonds3

About 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione

3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione (PubChem CID 18926731) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione
PubChem CID18926731
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione
SMILESCOc1ccc(N2CC(=O)C(C(C)=O)C2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)12-11(16)7-14(13(12)17)9-3-5-10(18-2)6-4-9/h3-6,12H,7H2,1-2H3
InChIKeyDKHYXXUHOICSON-UHFFFAOYSA-N
XLogP0.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-(4-methoxyphenyl)pyrrolidine-2,4-dione
CID 79515540
(3R,4S)-4-hydroxy-1-(4-methoxyphenyl)-3,4-dimethylpyrrolidin-2-one
CID 101405678
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
3-(4-methoxyphenyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 84777227
2-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 142761083
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione?
The IUPAC name of 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione (CID 18926731) is 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione.
What is the SMILES notation for 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione?
The canonical SMILES for 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione is COc1ccc(N2CC(=O)C(C(C)=O)C2=O)cc1.
What is the InChIKey of 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione?
The InChIKey is DKHYXXUHOICSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)12-11(16)7-14(13(12)17)9-3-5-10(18-2)6-4-9/h3-6,12H,7H2,1-2H3.
What are the key properties of 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione?
3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione has a molecular weight of 247.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(4-methoxyphenyl)pyrrolidine-2,4-dione is sourced from PubChem (CID 18926731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).