1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione

C16H17NO3 — CID 4971148

IUPAC1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)CC(=CC(C)C)C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-10(2)8-13-9-15(19)17(16(13)20)14-6-4-12(5-7-14)11(3)18/h4-8,10H,9H2,1-3H3
InChIKeyNBLBJCGORDBDES-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione

1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione (PubChem CID 4971148) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione
PubChem CID4971148
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)CC(=CC(C)C)C2=O)cc1
InChIInChI=1S/C16H17NO3/c1-10(2)8-13-9-15(19)17(16(13)20)14-6-4-12(5-7-14)11(3)18/h4-8,10H,9H2,1-3H3
InChIKeyNBLBJCGORDBDES-UHFFFAOYSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 71963664
(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53369154
4-[3-(carboxymethylidene)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 71357184
(3E)-1-(4-acetylphenyl)-3-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]pyrrolidine-2,5-dione
CID 41130874
1-(4-fluorophenyl)-3-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidine-2,5-dione
CID 171133678
(3S)-1-(4-acetylphenyl)-3-(2,4-dioxopentan-3-yl)pyrrolidine-2,5-dione
CID 71614351
[4-(3-but-2-enylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 4970036
(3E)-3-(2-chloroethylidene)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 175653564
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
2-(4-acetylphenyl)-7-methyl-3a,4-dihydroisoindole-1,3-dione
CID 58933230
1-(4-acetylphenyl)pyrrolidine-2,3-dione
CID 117013828

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione (CID 4971148) is 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)CC(=CC(C)C)C2=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The InChIKey is NBLBJCGORDBDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10(2)8-13-9-15(19)17(16(13)20)14-6-4-12(5-7-14)11(3)18/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione has a molecular weight of 271.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-methylpropylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 4971148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).