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Molecule
2E4Mz-Cn
CAS: 23996-25-0 · C9H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23996-25-0
- Molecular Formula
- C9H13N3
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
23996-25-0
SMILES
CCc1nc(C)cn1CCC#N
InChI Key
UIDDPPKZYZTEGS-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3
Names and Synonyms
- 2E4Mz-Cn Synonym
- 1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl- Synonym
- Imidazole-1-propionitrile, 2-ethyl-4-methyl- Synonym
- 2-Ethyl-4-methyl-1H-imidazole-1-propanenitrile Synonym
- 1-(2-Cyanoethyl)-2-ethyl-4-methylimidazole Synonym
- 1-Cyanoethyl-2-ethyl-4-methylimidazole Synonym
- 1-(Cyanethyl)-2-ethyl-4-methylimidazole Synonym
- Curezol 2E4MZ-CN Synonym
- 2E4MZ-CN Synonym
- Curimid CN Synonym
- Epicure EM 24CN Synonym
- Curamid CN Synonym
- 1-(2-Cynaoethyl)-2-ethyl-4-methylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.224 g/mol | RDKit | |
| Canonical SMILES | N#CCCN1C=C(N=C1CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UIDDPPKZYZTEGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2E4MZ-CN | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.61 Ų | RDKit |
| LogP | 1.6676 | RDKit |
| Molar Refractivity | 46.57200000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 163.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 163.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N3.
