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N-[4-(2,2-Dicyanoethenyl)Phenyl]Acetamide
CAS: 26088-79-9 | C12H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26088-79-9
Molecular Formula:
C12H9N3O
Molecular Mass:
211.22 g/mol
Names and Synonyms:
N-[4-(2,2-Dicyanoethenyl)Phenyl]Acetamide
Acetamide, N-[4-(2,2-dicyanoethenyl)phenyl]-
Malononitrile, (p-acetamidobenzylidene)-
Acetanilide, 4′-(2,2-dicyanovinyl)-
N-[4-(2,2-Dicyanoethenyl)phenyl]acetamide
NSC 56077
N-[4-(2,2-Dicyanovinyl)phenyl]acetamide
Identifiers:
SMILES:
CC(O)=Nc1ccc(C=C(C#N)C#N)cc1
InChI:
InChI=1S/C12H9N3O/c1-9(16)15-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3,(H,15,16)
Key Properties
Melting Point
236 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 211.22 g/mol | CAS Common Chemistry |
| 211.224 g/mol | RDKit | |
| 211.074561908 g/mol | RDKit | |
| Canonical SMILES | N#CC(C#N)=CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O/c1-9(16)15-12-4-2-10(3-5-12)6-11(7-13)8-14/h2-6H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HDJOIOGUBRECCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | N-[4-(2,2-Dicyanoethenyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.17 Ų | RDKit |
| LogP | 2.725060000000001 | RDKit |
| Molar Refractivity | 61.04280000000002 | RDKit |
