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2Pz-Cn
CAS: 23996-12-5 | C12H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23996-12-5
Molecular Formula:
C12H11N3
Molecular Mass:
197.24 g/mol
Names and Synonyms:
2Pz-Cn
1H-Imidazole-1-propanenitrile, 2-phenyl-
Imidazole-1-propionitrile, 2-phenyl-
2-Phenyl-1H-imidazole-1-propanenitrile
1-(2-Cyanoethyl)-2-phenylimidazole
1-(Cyanoethyl)-2-phenylimidazole
1-(Cyanoethyl)-2-phenyl-1H-imidazole
Curezol 2PZ-CN
2PZ-CN
Identifiers:
SMILES:
N#CCCn1ccnc1-c1ccccc1
InChI:
InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2
Key Properties
Melting Point
107-108 °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 | 197.24 g/mol | CAS Common Chemistry |
| 197.241 g/mol | RDKit | |
| 197.095297352 g/mol | RDKit | |
| 198.249 g/mol | chempirical lib | |
| Canonical SMILES | N#CCCN1C=CN=C1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BVYPJEBKDLFIDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C | CAS Common Chemistry |
| Name | 2PZ-CN | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.61 Ų | RDKit |
| 36.36 Ų | chempirical lib | |
| LogP | 2.4637800000000007 | RDKit |
| 2.4638 | RDKit | |
| 1.26 | chempirical lib | |
| Molar Refractivity | 57.89300000000003 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.25 | chempirical lib |
Related Molecules
Other compounds with formula C12H11N3
