2-Acetylpyrrole

Details

• Internal ID: b1a18957-1f72-4325-9c36-cfe689742f45
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(1H-pyrrol-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC=CN1
• SMILES (Isomeric): CC(=O)C1=CC=CN1
• InChI: InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
• InChI Key: IGJQUJNPMOYEJY-UHFFFAOYSA-N
• Popularity: 315 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₇NO
• Molecular Weight: 109.13 g/mol
• Exact Mass: 109.052763847 g/mol
• Topological Polar Surface Area (TPSA): 32.90 Ų
• XlogP: 0.90

Synonyms

• 1072-83-9
• 1-(1H-Pyrrol-2-yl)ethanone
• 2-acetyl pyrrole
• 1-(1H-Pyrrol-2-yl)ethan-1-one
• 2-Pyrrolylethanone
• Methyl pyrrol-2-yl ketone
• 2-Acetyl-1H-pyrrole
• Ethanone, 1-(1H-pyrrol-2-yl)-
• 1-(1h-pyrrol-2-yl)-ethanone
• Ketone, methyl pyrrol-2-yl
• 2-Pyrrolyl methyl ketone
• Methyl 2-pyrrolyl ketone
• 1-(2-Pyrrolyl)-1-ethanone
• PYRROLE-B-METHYL KETONE
• FEMA No. 3202
• 1-(1H-pyrrole-2-yl)-ethanone
• 1-(1H-pyrrol-2-yl)1-ethanone
• Pyrrole-alpha-methyl ketone
• Pyrrole, 2-acetyl
• CCRIS 6778
• CHEBI:59981
• Methyl 2-pyrryl ketone
• 1H-Pyrrole, 2-acetyl
• EINECS 214-016-2
• MFCD00005220
• NSC 42861
• BRN 0001882
• UNII-9K28W7PM6N
• 9K28W7PM6N
• DTXSID0047084
• NSC-42861
• 5-21-07-00204 (Beilstein Handbook Reference)
• 2-Acetopyrrole
• 2-acetyl-pyrrole
• Pseudoacetylpyrrole
• Spectrum2_001956
• Spectrum3_001993
• Pyrryl-alpha-methyl ketone
• Epitope ID:136036
• BSPBio_003593
• SPECTRUM240422
• Pyrrole-.alpha.-methyl ketone
• SCHEMBL150349
• SPBio_002051
• 2-ACETYLPYRROLE [FCC]
• SCHEMBL8153085
• CHEMBL1414126
• DTXCID8027084
• FEMA 3202
• KBio3_003031
• 1-(1H-Pyrrol-2-yl)ethanone #
• Etanona, 1-(1h-pirrol-2-il)-
• NSC42861
• 2-Acetylpyrrole, analytical standard
• Ethanone, 1-(1H-pyrrole-2-yl)-
• Tox21_300952
• BBL010104
• CCG-39485
• STK801458
• 1-(1H-Pyrrol-2-yl)ethanone, 9CI
• AKOS000120308
• AM90575
• BS-3734
• CS-W013672
• HY-W012956
• SB63880
• SDCCGMLS-0066967.P001
• 2-Acetylpyrrole, ReagentPlus(R), 99%
• METHYL 2-PYRROLYL KETONE [FHFI]
• Methyl 2-pyrrolyl ketone, >=98%, FG
• NCGC00095914-01
• NCGC00095914-02
• NCGC00095914-03
• NCGC00254854-01
• LS-87323
• PD002086
• SY011279
• CAS-1072-83-9
• 1-(1H-pyrrol-2-yl)ethanone (acetylpyrrole)
• A0894
• FT-0610982
• EN300-17239
• F14878
• 2-Acetylpyrrole, Vetec(TM) reagent grade, 98%
• A895652
• AI-942/25034253
• SR-05000002372
• Q-200225
• SR-05000002372-1
• Q27127005
• Z56899162
• F8889-9291
• InChI=1/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H
• 2-Acetopyrrole; 2-Pyrrolyl methyl ketone; Ethanone, 1-(1H-pyrrol-2-yl)-; Methyl 2-pyrrolyl ketone

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
CHEMBL2581	P07339	Cathepsin D	93.51%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.23%	95.56%

Plants that contains it

• Actaea cimicifuga
• Actaea dahurica
• Actaea simplex
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Arnebia euchroma
• Arnebia guttata
• Coffea arabica
• Ficus carica
• Glehnia littoralis
• Glycyrrhiza glabra
• Lithospermum erythrorhizon
• Lycium barbarum
• Lycium chinense
• Paeonia lactiflora
• Paeonia suffruticosa
• Panax ginseng
• Panax notoginseng
• Scutellaria baicalensis
• Theobroma cacao
• Valeriana officinalis

Cross-Links

• PubChem: 14079
• NPASS: NPC291517
• ChEMBL: CHEMBL1414126
• LOTUS: LTS0001423
• wikiData: Q27127005