2-Acetyl-1-pyrroline

Details

• Internal ID: 6ff3c0f3-7702-4c6a-8833-c4e15907aeb3
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: 1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone
• SMILES (Canonical): CC(=O)C1=NCCC1
• SMILES (Isomeric): CC(=O)C1=NCCC1
• InChI: InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3
• InChI Key: DQBQWWSFRPLIAX-UHFFFAOYSA-N
• Popularity: 456 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NO
• Molecular Weight: 111.14 g/mol
• Exact Mass: 111.068413911 g/mol
• Topological Polar Surface Area (TPSA): 29.40 Ų
• XlogP: -0.40

Synonyms

• 2-Acetyl-1-pyrroline
• 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone
• ETHANONE, 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-
• 2-acetyl-4,5-dihydro-3H-pyrrole
• 1-Pyrroline, 2-acetyl
• 2-Acetyl-1-pyrroline, 10% w/w in DCM
• 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one
• 1246819-73-7
• 5-Acetyl-3,4-dihydro-2H-pyrrole
• Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)
• 2-Acetyl-1-pyrroline-13C2 85% (10% w/w in DCM)
• Ethanone,1-(3,4-dihydro-2H-pyrrol-5-yl)-(9ci)
• 2-Acetyl-1-pyrolline
• SCHEMBL329231
• CHEBI:67125
• DTXSID40335080
• DQBQWWSFRPLIAX-UHFFFAOYSA-N
• AMY42086
• AKOS006312977
• DISCONTINUED. Please see A187225
• FT-0661352
• FT-0661353
• 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone #
• H10253
• 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI
• 2-Acetyl-1-pyrroline, 10per cent w/w in Toluene
• Q767025
• 1-(3,4-DIHYDRO-2H-PYRROL-5-YL)-ETHANONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.59%	95.56%

Plants that contains it

• Oryza sativa
• Pandanus amaryllifolius

Cross-Links

• PubChem: 522834
• LOTUS: LTS0194929
• wikiData: Q767025