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Molecule
N-[4-(2,2-Dicyanoethenyl)Phenyl]Acetamide
CAS: 26088-79-9 · C12H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26088-79-9
- Molecular Formula
- C12H9N3O
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
26088-79-9
SMILES
CC(O)=Nc1ccc(C=C(C#N)C#N)cc1
InChI Key
HDJOIOGUBRECCC-UHFFFAOYSA-N
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)
Names and Synonyms
- N-[4-(2,2-Dicyanoethenyl)Phenyl]Acetamide Synonym
- Acetamide, N-[4-(2,2-dicyanoethenyl)phenyl]- Synonym
- Malononitrile, (p-acetamidobenzylidene)- Synonym
- Acetanilide, 4′-(2,2-dicyanovinyl)- Synonym
- N-[4-(2,2-Dicyanoethenyl)phenyl]acetamide Synonym
- NSC 56077 Synonym
- N-[4-(2,2-Dicyanovinyl)phenyl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.224 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 |
| 2.7251 | RDKit | |
| Molar Refractivity | 61.04280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 211.074561908 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 = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9N3O.
