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Molecule
N-(Aminocarbonyl)-2-Cyanoacetamide
CAS: 1448-98-2 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1448-98-2
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
1448-98-2
SMILES
N#CCC(O)=NC(=N)O
InChI Key
QJGRPCPCQQPZLZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)
Names and Synonyms
- N-(Aminocarbonyl)-2-Cyanoacetamide Synonym
- Acetamide, N-(aminocarbonyl)-2-cyano- Synonym
- Urea, (cyanoacetyl)- Synonym
- N-(Aminocarbonyl)-2-cyanoacetamide Synonym
- (Cyanoacetyl)urea Synonym
- (2-Cyanoethanoyl)urea Synonym
- NSC 6287 Synonym
- N-Carbamoyl-2-cyanoacetamide Synonym
- (2-Cyanoacetyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)NC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=QJGRPCPCQQPZLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | N-(Aminocarbonyl)-2-cyanoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.46 Ų | RDKit |
| LogP | 0.34935 | RDKit |
| 0.3493 | RDKit | |
| Molar Refractivity | 30.649299999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 127.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
