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Aminourea Hydrochloride
CAS: 563-41-7 | CH6ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
563-41-7
Molecular Formula:
CH6ClN3O
Molecular Weight:
111.53200000000001 g/mol
Names and Synonyms:
Aminourea Hydrochloride
Hydrazinecarboxamide, hydrochloride (1:1)
Semicarbazide, monohydrochloride
Hydrazinecarboxamide, monohydrochloride
Aminourea hydrochloride
Semicarbazide hydrochloride
Hydrazinecarboxamide, hydrochloride
Semicarbazide chloride
Identifiers:
SMILES:
Cl.N=C(O)NN
InChI:
InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
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 | 111.53 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(N)NN None | Legacy Database |
| cas-inchi | InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H None | Legacy Database |
| cas-inchi-key | InChIKey=XHQYBDSXTDXSHY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 175-185 °C None | Legacy Database |
| cas-name | Aminourea hydrochloride None | Legacy Database |
| LogP | -0.6357300000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.53200000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.01993949199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 24.926600000000004 | RDKit |
