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Cyanoacetamide
CAS: 107-91-5 | C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-91-5
Molecular Formula:
C3H4N2O
Molecular Mass:
84.08 g/mol
Names and Synonyms:
Cyanoacetamide
Acetamide, 2-cyano-
Acetamide, cyano-
2-Cyanoacetamide
Malonamide nitrile
Nitrilomalonamide
Cyanoacetamide
Malonamonitrile
Cyanoiminoacetic acid
Cyanacetamide
α-Cyanoacetamide
Cyanoacetic acid amide
NSC 6285
NSC 8948
8: PN: WO2007101224 PAGE: 36 claimed sequence
Malonoamide nitrile
Identifiers:
SMILES:
N#CCC(=N)O
InChI:
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
Key Properties
Melting Point
119.5 °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 | 84.08 g/mol | CAS Common Chemistry |
| 84.07799999999999 g/mol | RDKit | |
| 84.032362748 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanoacetamide | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DGJMPUGMZIKDRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | Cyanoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 0.43535 | RDKit |
| Molar Refractivity | 20.5855 | RDKit |
