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Molecule
1-Cyanoethyl-2-Methylimidazole
CAS: 23996-55-6 · C7H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23996-55-6
- Molecular Formula
- C7H9N3
- Molecular Mass
- 135.17 g/mol
Identifiers
CAS Registry Number
23996-55-6
SMILES
Cc1nccn1CCC#N
InChI Key
SESYNEDUKZDRJL-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
Names and Synonyms
- 1-Cyanoethyl-2-Methylimidazole Synonym
- 1H-Imidazole-1-propanenitrile, 2-methyl- Synonym
- Imidazole-1-propionitrile, 2-methyl- Synonym
- 2-Methyl-1H-imidazole-1-propanenitrile Synonym
- 1-(2-Cyanoethyl)-2-methylimidazole Synonym
- 1-(β-Cyanoethyl)-2-methylimidazole Synonym
- 2-Methyl-1-imidazolepropanenitrile Synonym
- Kalpur PAC Synonym
- 1-Cyanoethyl-2-methylimidazole Synonym
- 2MZ-CN Synonym
- Curezol 2MZ-CN Synonym
- CN 25 Synonym
- CN 25 (vulcanizing agent) Synonym
- Curezol 2PN-ON Synonym
- Curezol 2PN-CN Synonym
- 1-(2-Cynnoethyl)-2-methyl imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.17 g/mol | CAS Common Chemistry |
| 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 |
| 2 | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 135.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 135.17 g/mol. Edit any field — others recompute live.
