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2-Aminopropanediamide
CAS: 62009-47-6 | C3H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62009-47-6
Molecular Formula:
C3H7N3O2
Molecular Weight:
117.10799999999999 g/mol
Names and Synonyms:
2-Aminopropanediamide
Propanediamide, 2-amino-
Malonamide, 2-amino-
2-Aminopropanediamide
Aminomalonamide
NSC 75208
2-Aminomalonamide
Identifiers:
SMILES:
N=C(O)C(N)C(=N)O
InChI:
InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8)
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 | 117.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C(N)C(=O)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=GFQBSQXXHYLABK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196 °C None | Legacy Database |
| cas-name | 2-Aminopropanediamide None | Legacy Database |
| LogP | -0.6157600000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.10799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 114.17999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.686400000000006 | RDKit |
