1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane

C14H17NO3 — CID 145439444

IUPAC1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
SMILESCC.CC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11NO3.C2H6/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16;1-2/h2-4,7H,5-6H2,1H3;1-2H3
InChIKeyPDAJNWLDWUWNHU-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.57
Rot. Bonds2

About 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane

1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane (PubChem CID 145439444) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane.

Molecular Properties

Compound Name1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
PubChem CID145439444
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane
SMILESCC.CC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11NO3.C2H6/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16;1-2/h2-4,7H,5-6H2,1H3;1-2H3
InChIKeyPDAJNWLDWUWNHU-UHFFFAOYSA-N
XLogP2.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 761230
(5-acetyl-2-ethoxyphenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204550
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
6-(3-acetylphenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 17255818
[(1S)-1-cyanoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204595
1-[3-(2-tert-butylcyclobutanecarbonyl)phenyl]pyrrolidine-2,5-dione
CID 134443350
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
N-(2,3-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7733040
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
dimethyl 5-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 55345893
3-(2,5-dioxopyrrolidin-1-yl)-N-octylbenzamide
CID 125135751

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane?
The IUPAC name of 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane (CID 145439444) is 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane.
What is the SMILES notation for 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane?
The canonical SMILES for 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane is CC.CC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane?
The InChIKey is PDAJNWLDWUWNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C2H6/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(13)16;1-2/h2-4,7H,5-6H2,1H3;1-2H3.
What are the key properties of 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane?
1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane has a molecular weight of 247.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)pyrrolidine-2,5-dione;ethane is sourced from PubChem (CID 145439444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).