3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

C14H17N3O4 — CID 9200958

IUPAC3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)CN(C)C2=O)c1C
InChIInChI=1S/C14H17N3O4/c1-7-12(9(3)18)8(2)15-13(7)10(19)5-17-11(20)6-16(4)14(17)21/h15H,5-6H2,1-4H3
InChIKeyWKUIKVUCKFMJPT-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.91
Rot. Bonds4

About 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione

3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione (PubChem CID 9200958) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
PubChem CID9200958
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)CN(C)C2=O)c1C
InChIInChI=1S/C14H17N3O4/c1-7-12(9(3)18)8(2)15-13(7)10(19)5-17-11(20)6-16(4)14(17)21/h15H,5-6H2,1-4H3
InChIKeyWKUIKVUCKFMJPT-UHFFFAOYSA-N
XLogP0.91
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 17421542
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
ethyl 5-[2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7823945
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-ethylazanium
CID 2108111
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylimidazolidine-2,4-dione
CID 24982050
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821436
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350656
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 4855810

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione (CID 9200958) is 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione is CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)CN(C)C2=O)c1C.
What is the InChIKey of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is WKUIKVUCKFMJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-7-12(9(3)18)8(2)15-13(7)10(19)5-17-11(20)6-16(4)14(17)21/h15H,5-6H2,1-4H3.
What are the key properties of 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione?
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 291.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9200958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).