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Molecule
2,2-Dibromomalonamide
CAS: 73003-80-2 · C3H4Br2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73003-80-2
- Molecular Formula
- C3H4Br2N2O2
- Molecular Mass
- 259.89 g/mol
Identifiers
CAS Registry Number
73003-80-2
SMILES
N=C(O)C(Br)(Br)C(=N)O
InChI Key
SWHQVMGRXIYDSF-UHFFFAOYSA-N
InChI
InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)
Names and Synonyms
- 2,2-Dibromomalonamide Synonym
- Propanediamide, 2,2-dibromo- Synonym
- Malonamide, 2,2-dibromo- Synonym
- 2,2-Dibromopropanediamide Synonym
- Dibromomalonic acid diamide Synonym
- 2,2-Dibromomalonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.89 g/mol | CAS Common Chemistry |
| 259.885 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(Br)(Br)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=SWHQVMGRXIYDSF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C | CAS Common Chemistry |
| Name | 2,2-Dibromomalonamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.54304 | RDKit |
| 1.543 | RDKit | |
| Molar Refractivity | 41.29599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 257.863951568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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.
External Resources
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MW = 259.89 g/mol. Edit any field — others recompute live.
