2-Acetyl-N-methylpyrrole

  • GreenMolBD CID : 49
  • Molecular Formula : C7H9NO
  • Molecular Weight : 123.155
  • Exact Molecular Mass : 123.068
  • IUPAC Name : 1-(1-methylpyrrol-2-yl)ethanone
  • InChI : InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
  • InChI Key : NZFLWVDXYUGFAV-UHFFFAOYSA-N
  • Canonical SMILES : CC(=O)C1=CC=CN1C
  • Isomeric SMILES : CC(=O)c1cccn1C
  • 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

N-methylpyrroles; 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; N-methylpyrrole; 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
1.5869 22 0 2 9 1 5 5 3.56985 178.283 150.356 0.690785

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-34.620273 1.34 -4.548 -9.1366 0.04064 4.589

4. Compound Reactivity

DLP nRFG nLMR
4 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 0.646214 6093.18 0.0314741 Mild Strong Severe Degradable 0.145097 77.3744

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-Acetyl-1-methylpyrrole
932-16-1
N-Methyl-2-acetylpyrrole
1-(1-Methyl-1H-pyrrol-2-yl)ethanone
1-(1-Methylpyrrol-2-yl)ethanone
1-Methyl-2-acetylpyrrole
2-Acetyl-N-methylpyrrole
ETHANONE, 1-(1-METHYL-1H-PYRROL-2-YL)-
Methyl 1-methylpyrrol-2-yl ketone
1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one
Ketone, methyl 1-methylpyrrol-2-yl
FEMA No. 3184
1-(1-methyl-1H-pyrrol-2-yl)-ethanone
UNII-6712EFN084
fema 3184
EINECS 213-247-6
NSC 87239
CHEBI:59982
1H-Pyrrole, 1-methyl-2-acetyl
NZFLWVDXYUGFAV-UHFFFAOYSA-N
SBB067044
1-(1-methyl-2-pyrrolyl)ethanone
2-acetyl-1-methyl pyrrole
methyl 1-methyl-2-pyrrolyl ketone
NSC87239
fema number 3184
ACMC-209rkj
AC1L1UTU
AC1Q3YWS
Epitope ID:136038
SCHEMBL80996
KSC498C0F
1-Methyl-2-acetyl-1H-pyrrole
DTXSID6022139
CTK3J8102
2-Acetyl-1-methylpyrrole, 98%
MolPort-001-769-953
KS-00000C0I
ZINC1561741
ANW-40001
CCG-40531
KM3174
MFCD00003089
NSC-87239
1-(1-methylpyrrol-2-yl)-1-ethanone
AKOS005207227
6712EFN084
AC-7331
AN-9078
MCULE-2872976165
RTR-029203
TRA0019707
VP60111
1-(1-methyl-1h-pyrrol-2-yl)-ethanon
2-Acetyl-1-methylpyrrole, >=98%, FG
AJ-27059
AK148515
CJ-05357
CJ-24546
HE000409
HE170925
KB-19351
SY005755
1-(1-Methyl-1H-pyrrol-2-yl)ethanone #
DB-020322
LS-180657
TR-029203
FT-0610946
ST24036981
ST51029068
V9261
A808563
A844478
I14-0740
Q-100892
Z1913645887
InChI=1/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Acetyl-N-methylpyrrole
Abelmoschus esculentus (L.) Moench Pod 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

10. Chemical Vendors

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