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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 Weight:
84.07799999999999 g/mol
Names and Synonyms:
Cyanoacetamide
Common Name
2-Cyanoacetamide
Synonym
Acetamide, cyano-
Synonym
Acetamide, 2-cyano-
Synonym
Malonoamide nitrile
Synonym
8: PN: WO2007101224 PAGE: 36 claimed sequence
Synonym
NSC 8948
Synonym
NSC 6285
Synonym
Cyanoacetic acid amide
Synonym
α-Cyanoacetamide
Synonym
Cyanacetamide
Synonym
Cyanoiminoacetic acid
Synonym
Malonamonitrile
Synonym
Cyanoacetamide
Synonym
Nitrilomalonamide
Synonym
Malonamide nitrile
Synonym
Identifiers:
SMILES:
N#CCC(=N)O
InChI:
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyanoacetamide None | Legacy Database |
| cas-canonical-smile | N#CCC(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=DGJMPUGMZIKDRO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 119.5 °C None | Legacy Database |
| cas-name | Cyanoacetamide None | Legacy Database |
| wikipedia-name | Cyanoacetamide None | Legacy Database |
| LogP | 0.43535 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.07799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.032362748 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 67.87 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.5855 | RDKit |