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1-Cyanoethyl-2-Methylimidazole
CAS: 23996-55-6 | C7H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23996-55-6
Molecular Formula:
C7H9N3
Molecular Mass:
135.17 g/mol
Names and Synonyms:
1-Cyanoethyl-2-Methylimidazole
1H-Imidazole-1-propanenitrile, 2-methyl-
Imidazole-1-propionitrile, 2-methyl-
2-Methyl-1H-imidazole-1-propanenitrile
1-(2-Cyanoethyl)-2-methylimidazole
1-(β-Cyanoethyl)-2-methylimidazole
2-Methyl-1-imidazolepropanenitrile
Kalpur PAC
1-Cyanoethyl-2-methylimidazole
2MZ-CN
Curezol 2MZ-CN
CN 25
CN 25 (vulcanizing agent)
Curezol 2PN-ON
Curezol 2PN-CN
1-(2-Cynnoethyl)-2-methyl imidazole
Identifiers:
SMILES:
Cc1nccn1CCC#N
InChI:
InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
Key Properties
Melting Point
55-56.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 135.079647288 g/mol | RDKit | |
| Canonical SMILES | N#CCCN1C=CN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SESYNEDUKZDRJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-56.5 °C | CAS Common Chemistry |
| Name | 1-Cyanoethyl-2-methylimidazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.61 Ų | RDKit |
| LogP | 1.1052 | RDKit |
| Molar Refractivity | 37.194 | RDKit |
