N-Methylpyrrole-2-carboxaldehyde

  • GreenMolBD CID : 41
  • Molecular Formula : C6H7NO
  • Molecular Weight : 109.128
  • Exact Molecular Mass : 109.053
  • IUPAC Name : 1-methylpyrrole-2-carbaldehyde
  • InChI : InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3
  • InChI Key : OUKQTRFCDKSEPL-UHFFFAOYSA-N
  • Canonical SMILES : CN1C=CC=C1C=O
  • Isomeric SMILES : Cn1cccc1C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.

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-aldehyde; 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
1.1968 22 0 2 8 1 5 5 3.10815 153.853 133.123 0.709299

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-21.795176 4.41 -4.578 -9.16984 0.01446 4.592

4. Compound Reactivity

DLP nRFG nLMR
6 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 1.78183 4001.78 0.0285321 Mild Strong Severe Degradable 0.0302631 25.7129

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
1192-58-1
1-Methylpyrrole-2-carboxaldehyde
1-Methyl-1H-pyrrole-2-carbaldehyde
N-Methylpyrrole-2-carboxaldehyde
1-Methylpyrrole-2-carbaldehyde
N-Methyl-2-pyrrolecarboxaldehyde
2-Formyl-1-methylpyrrole
1-Methyl-2-pyrrolecarboxaldehyde
1-Methyl-1H-pyrrole-2-carboxaldehyde
1H-Pyrrole-2-carboxaldehyde, 1-methyl-
UNII-M0HYH3D7SX
1-Methyl-2-formylpyrrole
NSC 72386
EINECS 214-755-0
1-Methyl-2-pyrrolaldehyde
1-Methylpyrrole-2-aldehyde
BRN 0107811
1-methylpyrrol-2-carbaldehyde
N-methylpyrrole-2-carbaldehyde
N-METHYL-2-FORMYLPYRROLE
1-methylpyrrole-2-carboxyaldehyde
OUKQTRFCDKSEPL-UHFFFAOYSA-N
N-Methylpyrrole-2-carboxy aldehyde
1H-Pyrrolecarboxaldehyde, 1-methyl-
1-methyl-1h-pyrrole-2-carboxyaldehyde
NSC72386
1-Methylformylpyrrole
aurora ka-4242
PubChem9617
AC1Q3YWV
M0HYH3D7SX
N-Methylpyrrole-2-aldehyde
AC1L23YU
akos bbs-00003211
WLN: T5NJ A1 BVH
5-21-07-00177 (Beilstein Handbook Reference)
KSC494G4T
SCHEMBL260478
n-methyl-2-pyrrolecarbaldehyde
ACMC-209a20
1methyl-2-pyrrolecarboxaldehyde
N-methylpyrrol-2-carboxaldehyde
1-Methyl-2-formyl-1H-pyrrole
CHEMBL2229659
CTK3J4349
DTXSID20152338
methyl-1H-pyrrole-2-carbaldehyde
1-methyl pyrrole-2-carboxaldehyde
1-methyl-2-pyrrole carboxaldehyde
MolPort-000-142-239
1-Methyl-Pyrrole-2-carboxaldehyde
BB_SC-5503
SP574
ZINC130187
1-methyl-1H-pyrrol-2-carbaldehyde
ANW-17302
BBL001423
MFCD00003087
NSC-72386
Pyrrole-2-carboxaldehyde, 1-methyl-
SBB040239
STK802640
AKOS000113751
DS-1305
MCULE-6257317045
RTR-003240
VP60112
KS-000005K6
N-Methyl-2-pyrrolecarboxaldehyde, 98%
AJ-12099
AK-76554
AN-48807
BC675646
BR-76554
CJ-00986
HE019471
HE178330
KB-12800
P937
ZB004561
AB0017291
KB-258967
LS-136675
TR-003240
FT-0608096
M1119
ST24027139
ST50213397
EN300-20969
A-5341
I11-0060
W-108523
N-Methyl-2-pyrrolecarboxaldehyde, analytical standard
F2190-0578
InChI=1/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
N-Methylpyrrole-2-carboxaldehyde
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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