2-Acetyl-1-methylpyrrole

Details

• Internal ID: fe959d39-b238-4c3a-93d5-db175ed0b8c6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(1-methylpyrrol-2-yl)ethanone
• SMILES (Canonical): CC(=O)C1=CC=CN1C
• SMILES (Isomeric): CC(=O)C1=CC=CN1C
• InChI: InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
• InChI Key: NZFLWVDXYUGFAV-UHFFFAOYSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉NO
• Molecular Weight: 123.15 g/mol
• Exact Mass: 123.068413911 g/mol
• Topological Polar Surface Area (TPSA): 22.00 Ų
• XlogP: 0.70

Synonyms

• 932-16-1
• 1-(1-Methyl-1H-pyrrol-2-yl)ethanone
• 1-(1-Methylpyrrol-2-yl)ethanone
• N-Methyl-2-acetylpyrrole
• 1-Methyl-2-acetylpyrrole
• 2-Acetyl-N-methylpyrrole
• Methyl 1-methylpyrrol-2-yl ketone
• ETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-
• 2-acetyl-1-methyl pyrrole
• 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one
• FEMA No. 3184
• N-Methyl-2-Acetyl Pyrrole
• Ketone, methyl 1-methylpyrrol-2-yl
• 1-(1-methyl-1H-pyrrol-2-yl)-ethanone
• CHEBI:59982
• 1H-Pyrrole, 1-methyl-2-acetyl
• MFCD00003089
• NSC-87239
• 6712EFN084
• 1-(1-methyl-2-pyrrolyl)ethanone
• fema 3184
• EINECS 213-247-6
• NSC 87239
• UNII-6712EFN084
• NSC87239
• Epitope ID:136038
• SCHEMBL80996
• 2-Acetyl-1-methyl-1H-pyrrole
• DTXSID6022139
• 2-Acetyl-1-methylpyrrole, 98%
• AMY23202
• 1-(1-methyl-pyrrol-2-yl)-ethanone
• AC1193
• CCG-40531
• 1-(1-methylpyrrol-2-yl)-1-ethanone
• AKOS005207227
• AC-7331
• DS-8907
• 1-METHYL-2-ACETYLPYRROLE [FHFI]
• 2-Acetyl-1-methylpyrrole, >=98%, FG
• SY005755
• 1-(1-Methyl-1H-pyrrol-2-yl)ethanone #
• A1014
• CS-0128922
• FT-0610946
• EN300-156890
• A808563
• A844478
• Q-100892
• Q27127006
• Z1255461119
• InChI=1/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H

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
CHEMBL4040	P28482	MAP kinase ERK2	94.98%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.61%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 61240
• LOTUS: LTS0210553
• wikiData: Q27127006