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Molecule
2-Amino-2-Cyanoacetamide
CAS: 6719-21-7 · C3H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6719-21-7
- Molecular Formula
- C3H5N3O
- Molecular Mass
- 99.09 g/mol
Identifiers
CAS Registry Number
6719-21-7
SMILES
N#CC(N)C(=N)O
InChI Key
JRWAUKYINYWSTA-UHFFFAOYSA-N
InChI
InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7)
Names and Synonyms
- 2-Amino-2-Cyanoacetamide Synonym
- Acetamide, 2-amino-2-cyano- Synonym
- 2-Amino-2-cyanoacetamide Synonym
- α-Amino-α-cyanoacetamide Synonym
- Aminocyanacetamide Synonym
- Aminocyanoacetamide Synonym
- NSC 108868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.09 g/mol | CAS Common Chemistry |
| 99.09299999999999 g/mol | RDKit | |
| 99.093 g/mol | RDKit | |
| Canonical SMILES | N#CC(N)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3O/c4-1-2(5)3(6)7/h2H,5H2,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JRWAUKYINYWSTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 2-Amino-2-cyanoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.89 Ų | RDKit |
| LogP | -0.6274499999999998 | RDKit |
| -0.6274 | RDKit | |
| Molar Refractivity | 23.943900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 99.04326178 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 = 99.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5N3O.
