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Malonamide
CAS: 108-13-4 | C3H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-13-4
Molecular Formula:
C3H6N2O2
Molecular Weight:
102.09299999999999 g/mol
Names and Synonyms:
Malonamide
NSC 2134
Malonic diamide
Malonodiamide
Malonic acid diamide
Malondiamide
Malonamide
Propanediamide
Identifiers:
SMILES:
N=C(O)CC(=N)O
InChI:
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi | InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=WRIRWRKPLXCTFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 167-169 °C @ Solvent: Water None | Legacy Database |
| cas-name | Malonamide None | Legacy Database |
| molecular_mass | 102.09 g/mol | Legacy Database |
| density | 1.43 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(N)CC(=O)N None | Legacy Database |
| cas-density | 1.430 g/cm3 None | Legacy Database |
| LogP | 0.44704000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 88.16000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.328 | RDKit |
