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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
Names and Synonyms:
Semicarbazide
Hydrazinecarboxamide
Isosemicarbazide
Carbamic acid, hydrazide
Carbazamide
Urea, amino-
Hydrazine, (aminocarbonyl)-
Carbazimidic acid
Semicarbazide
Carbamylhydrazine
Aminourea
Identifiers:
SMILES:
N=C(O)NN
InChI:
InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
Key Properties
Melting Point
243 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.07 g/mol | CAS Common Chemistry |
| 75.07100000000001 g/mol | RDKit | |
| 75.04326178 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 |
| Molar Refractivity | 17.678600000000003 | RDKit |
