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Molecule
Semicarbazide
CAS: 57-56-7 · CH5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-56-7
- Molecular Formula
- CH5N3O
- Molecular Mass
- 75.07 g/mol
Identifiers
CAS Registry Number
57-56-7
SMILES
N=C(O)NN
InChI Key
DUIOPKIIICUYRZ-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
Names and Synonyms
- Semicarbazide Synonym
- Hydrazinecarboxamide Synonym
- Isosemicarbazide Synonym
- Carbamic acid, hydrazide Synonym
- Carbazamide Synonym
- Urea, amino- Synonym
- Hydrazine, (aminocarbonyl)- Synonym
- Carbazimidic acid Synonym
- Semicarbazide Synonym
- Carbamylhydrazine Synonym
- Aminourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.07 g/mol | CAS Common Chemistry |
| 75.07100000000001 g/mol | RDKit | |
| 75.071 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Semicarbazide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=DUIOPKIIICUYRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C | CAS Common Chemistry |
| Name | Semicarbazide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.13 Ų | RDKit |
| LogP | -1.0575299999999999 | RDKit |
| -1.0575 | RDKit | |
| -1.03 | chempirical lib | |
| Molar Refractivity | 17.678600000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 75.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 75.07 g/mol. Edit any field — others recompute live.
