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Molecule
2-Aminopropanediamide
CAS: 62009-47-6 · C3H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62009-47-6
- Molecular Formula
- C3H7N3O2
- Molecular Mass
- 117.11 g/mol
Identifiers
CAS Registry Number
62009-47-6
SMILES
N=C(O)C(N)C(=N)O
InChI Key
GFQBSQXXHYLABK-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8)
Names and Synonyms
- 2-Aminopropanediamide Synonym
- Propanediamide, 2-amino- Synonym
- Malonamide, 2-amino- Synonym
- 2-Aminopropanediamide Synonym
- Aminomalonamide Synonym
- NSC 75208 Synonym
- 2-Aminomalonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.11 g/mol | CAS Common Chemistry |
| 117.10799999999999 g/mol | RDKit | |
| 117.108 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(N)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N3O2/c4-1(2(5)7)3(6)8/h1H,4H2,(H2,5,7)(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=GFQBSQXXHYLABK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 2-Aminopropanediamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 114.17999999999999 Ų | RDKit |
| 114.18 Ų | RDKit | |
| LogP | -0.6157600000000001 | RDKit |
| -0.6158 | RDKit | |
| Molar Refractivity | 28.686400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 117.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 117.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H7N3O2.
