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Molecule
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 Mass
- 102.09 g/mol
Identifiers
CAS Registry Number
108-13-4
SMILES
N=C(O)CC(=N)O
InChI Key
WRIRWRKPLXCTFD-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)
Names and Synonyms
- Malonamide Common Name
- Propanediamide Synonym
- Malonamide Synonym
- Malondiamide Synonym
- Malonic acid diamide Synonym
- Malonodiamide Synonym
- Malonic diamide Synonym
- NSC 2134 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.09 g/mol | CAS Common Chemistry |
| 102.09299999999999 g/mol | RDKit | |
| 102.093 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.430 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=WRIRWRKPLXCTFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-169 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Malonamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 0.44704000000000005 | RDKit |
| 0.447 | RDKit | |
| Molar Refractivity | 25.328 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 102.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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 = 102.09 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2O2.
