2-Acetylpyrrole

  • GreenMolBD CID : 46
  • Molecular Formula : C6H7NO
  • Molecular Weight : 109.128
  • Exact Molecular Mass : 109.053
  • IUPAC Name : 1-(1H-pyrrol-2-yl)ethanone
  • InChI : InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
  • InChI Key : IGJQUJNPMOYEJY-UHFFFAOYSA-N
  • Canonical SMILES : CC(=O)C1=CC=CN1
  • Isomeric SMILES : CC(=O)c1ccc[nH]1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Substituted pyrroles; Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Aryl alkyl ketone; Substituted pyrrole; Heteroaromatic compound; Pyrrole; Azacycle; Organoheterocyclic compound; Organic nitrogen compound; Organopnictogen compound; Organic oxide; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.2173 32.86 1 2 8 1 5 5 3.07972 152.238 123.077 0.716827

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-30.738912 1.36 -4.613 -9.23031 0.00374 4.617

4. Compound Reactivity

DLP nRFG nLMR
5 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Mutagen Non-Toxic 0.210281 5044.93 0.056556 Mild None Severe Degradable 0.166366 20.6235

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-ACETYLPYRROLE
1072-83-9
1-(1H-Pyrrol-2-yl)ethanone
1-(1H-Pyrrol-2-yl)ethan-1-one
2-acetyl pyrrole
2-Pyrrolylethanone
2-Acetyl-1H-pyrrole
Methyl pyrrol-2-yl ketone
Ethanone, 1-(1H-pyrrol-2-yl)-
2-Pyrrolyl methyl ketone
Ketone, methyl pyrrol-2-yl
1-(2-Pyrrolyl)-1-ethanone
Methyl 2-pyrrolyl ketone
1-(1h-pyrrol-2-yl)-ethanone
PYRROLE-B-METHYL KETONE
1-(1H-pyrrole-2-yl)-ethanone
1-(1H-pyrrol-2-yl)1-ethanone
Pyrrole-alpha-methyl ketone
UNII-9K28W7PM6N
Pyrrole, 2-acetyl
FEMA No. 3202
CCRIS 6778
CHEBI:59981
Methyl 2-pyrryl ketone
1H-Pyrrole, 2-acetyl
EINECS 214-016-2
NSC 42861
BRN 0001882
IGJQUJNPMOYEJY-UHFFFAOYSA-N
MFCD00005220
2-Acetopyrrole
2-acetyl-pyrrole
Pseudoacetylpyrrole
acetylpyrrole, 2-
PubChem20915
methyl-2-pyrrolyl ketone
Spectrum2_001956
Spectrum3_001993
Pyrryl-alpha-methyl ketone
Epitope ID:136036
ACMC-1C1H0
DSSTox_CID_27084
DSSTox_RID_82096
DSSTox_GSID_47084
BSPBio_003593
SPECTRUM240422
5-21-07-00204 (Beilstein Handbook Reference)
KSC491I9B
Pyrrole-.alpha.-methyl ketone
SCHEMBL150349
SPBio_002051
9K28W7PM6N
AC1L232Z
SCHEMBL8153085
CHEMBL1414126
DTXSID0047084
CTK3J1490
FEMA 3202
KBio3_003031
KS-00000MRH
MolPort-000-141-759
1-(1H-Pyrrol-2-yl)ethanone #
BB_SC-4064
ZINC153027
NSC42861
2-Acetylpyrrole, analytical standard
Ethanone, 1-(1H-pyrrole-2-yl)-
Tox21_300952
ANW-15507
BBL010104
CCG-39485
NSC-42861
SBB066752
STK801458
1-(1H-Pyrrol-2-yl)ethanone, 9CI
AKOS000120308
AM90575
BS-3734
MCULE-8111376055
RP00471
RTC-020271
SDCCGMLS-0066967.P001
TRA0079648
2-Acetylpyrrole, ReagentPlus(R), 99%
Methyl 2-pyrrolyl ketone, >=98%, FG
NCGC00095914-01
NCGC00095914-02
NCGC00095914-03
NCGC00254854-01
1-(1H-Pyrrol-2-yl)ethan-1-one, tech
AJ-12875
AK-53458
AN-19674
CJ-01218
HE000210
HE093051
KB-08031
L153
LS-87323
SC-25927
ZB005320
CAS-1072-83-9
AB1001979
ST2414914
TC-020271
1-(1H-pyrrol-2-yl)ethanone (acetylpyrrole)
A0894
FT-0610982
72A839
K-0562
2-Acetylpyrrole, Vetec(TM) reagent grade, 98%
AI-942/25034253
I11-0039
Q-200225
Z56899162
F8889-9291
InChI=1/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Acetylpyrrole
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
68 activating transcription factor 6 ATF6 Homo sapiens 61.6448 1159516
79 cytochrome P450 family 19 subfamily A member 1 CYP19A1 Homo sapiens 48.5577 743083
54 retinoid X receptor alpha RXRA Homo sapiens 41.1999 1159531
47 thyroid hormone receptor beta Thrb Rattus norvegicus 61.1306 743065

10. Chemical Vendors

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