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Semicarbazide
CAS: 57-56-7 | CH5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-56-7
Molecular Formula:
CH5N3O
Molecular Weight:
75.07100000000001 g/mol
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
Identifiers:
SMILES:
N=C(O)NN
InChI:
InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 75.07 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Semicarbazide None | Legacy Database |
| cas-canonical-smile | O=C(N)NN None | Legacy Database |
| cas-inchi | InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=DUIOPKIIICUYRZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 243 °C None | Legacy Database |
| cas-name | Semicarbazide None | Legacy Database |
| wikipedia-name | Semicarbazide None | Legacy Database |
| LogP | -1.0575299999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 75.07100000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 75.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.13 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.678600000000003 | RDKit |