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Molecule
Cyanoacetamide
CAS: 107-91-5 · C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107-91-5
- Molecular Formula
- C3H4N2O
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
107-91-5
SMILES
N#CCC(=N)O
InChI Key
DGJMPUGMZIKDRO-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
Names and Synonyms
- Cyanoacetamide Common Name
- Acetamide, 2-cyano- Synonym
- Acetamide, cyano- Synonym
- 2-Cyanoacetamide Synonym
- Malonamide nitrile Synonym
- Nitrilomalonamide Synonym
- Cyanoacetamide Synonym
- Malonamonitrile Synonym
- Cyanoiminoacetic acid Synonym
- Cyanacetamide Synonym
- α-Cyanoacetamide Synonym
- Cyanoacetic acid amide Synonym
- NSC 6285 Synonym
- NSC 8948 Synonym
- 8: PN: WO2007101224 PAGE: 36 claimed sequence Synonym
- Malonoamide nitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.07799999999999 g/mol | RDKit | |
| 84.078 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyanoacetamide | CAS Common Chemistry |
| Canonical SMILES | N#CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=DGJMPUGMZIKDRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | Cyanoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| LogP | 0.43535 | RDKit |
| 0.4354 | RDKit | |
| Molar Refractivity | 20.5855 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 84.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2O.
