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2-Amino-2-Cyanoacetamide
CAS: 6719-21-7 | C3H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6719-21-7
Molecular Formula:
C3H5N3O
Molecular Weight:
99.09299999999999 g/mol
Names and Synonyms:
2-Amino-2-Cyanoacetamide
Acetamide, 2-amino-2-cyano-
2-Amino-2-cyanoacetamide
α-Amino-α-cyanoacetamide
Aminocyanacetamide
Aminocyanoacetamide
NSC 108868
Identifiers:
SMILES:
N#CC(N)C(=N)O
InChI:
InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 93.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6274499999999998 | RDKit |
| molecular_mass | 99.09 g/mol | Legacy Database |
| cas-canonical-smile | N#CC(N)C(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=JRWAUKYINYWSTA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 121 °C None | Legacy Database |
| cas-name | 2-Amino-2-cyanoacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.943900000000003 | RDKit |
