3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

Base Information

• Chemical Name: 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile
• CAS No.: 90908-89-7
• Molecular Formula: C7H6N2O
• Molecular Weight: 134.137
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID20458241
• Nikkaji Number: J2.538.614K
• Wikidata: Q82281435
• Mol file: 90908-89-7.mol

Synonyms:3-oxo-3-(1H-pyrrol-2-yl)propanenitrile;90908-89-7;2-Cyanoacetylpyrrole;MFCD07369265;Cyanacetylpyrrol;2-pyrroloylacetonitrile;2-(Cyanoacetyl)-1H-pyrrole;SCHEMBL5158831;DTXSID20458241;LMNWETGSSJEVSH-UHFFFAOYSA-N;AKOS005071522;AC-0811;SB62621;3-Oxo-3-(1H-pyrrol-2-yl)propanitrile;AM804533;CS-0038494;FT-0665267;EN300-7169229;J-512999

Chemical Property of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

Chemical Property:

• Melting Point: 75-77oC
• PSA: 56.65000
• LogP: 1.11108
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 134.048012819
• Heavy Atom Count: 10
• Complexity: 179

Purity/Quality:

98%Min ^*data from raw suppliers

2-Cyanoacetylpyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC(=C1)C(=O)CC#N
• Uses: 2-Cyanoacetylpyrrole (cas# 90908-89-7) is a compound useful in organic synthesis.

Technology Process of 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile

There total 2 articles about 3-oxo-3-(1H-pyrrol-2-yl)propanenitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

pyrrole (109-97-7,30604-81-0) + cyanoacetic acid (372-09-8) → 3-oxo-3-(1H-pyrrole-2-yl)propanenitrile (90908-89-7)

Guidance literature:

With acetic anhydride; at 75 ℃; for 0.583333h;

DOI:10.1055/s-2004-831164

Reference yield:

pyrrole (109-97-7,30604-81-0) + malononitrile (109-77-3) → 3-oxo-3-(1H-pyrrole-2-yl)propanenitrile (90908-89-7)

Guidance literature:

In water; ethyl acetate;

Reference yield: 93.0%

(E-)-N-methyl-1-(methylthio)-2-nitroethanamine (61832-41-5) + 4-fluoro-2-methoxybenzaldehyde (450-83-9) + 3-oxo-3-(1H-pyrrole-2-yl)propanenitrile (90908-89-7) → 4-(4-fluoro-2-methoxyphenyl)-6-(methylamino)-5-nitro-2-(1H-pyrrol-2-yl)-4H-pyran-3-carbonitrile

Guidance literature:

With piperidine; In ethanol; at 90 ℃; for 0.333333h; Temperature; Sealed tube; Microwave irradiation;

DOI:10.1134/S1070428020040168

upstream raw materials:

pyrrole

cyanoacetic acid

malononitrile

Downstream raw materials:

3-oxo-2-(phenyl-hydrazono)-3-(pyrrol-2-yl)-propanenitrile

2-[(4-chloro-phenyl)-hydrazono]-3-oxo-3-(pyrrol-2-yl)-propanenitrile

2-[(4-nitro-phenyl)-hydrazono]-3-oxo-3-(pyrrol-2-yl)-propanenitrile

[5-amino-1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl](1H-pyrrol-2-yl)methanone