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N-(Aminocarbonyl)-2-Cyanoacetamide
CAS: 1448-98-2 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1448-98-2
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
N-(Aminocarbonyl)-2-Cyanoacetamide
Acetamide, N-(aminocarbonyl)-2-cyano-
Urea, (cyanoacetyl)-
N-(Aminocarbonyl)-2-cyanoacetamide
(Cyanoacetyl)urea
(2-Cyanoethanoyl)urea
NSC 6287
N-Carbamoyl-2-cyanoacetamide
(2-Cyanoacetyl)urea
Identifiers:
SMILES:
N#CCC(O)=NC(=N)O
InChI:
InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
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 | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 100.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.34935 | RDKit |
| molecular_mass | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC(=O)NC(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=QJGRPCPCQQPZLZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | N-(Aminocarbonyl)-2-cyanoacetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.649299999999997 | RDKit |
