Back to Search
Molecule
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 Mass
- 111.53 g/mol
Identifiers
CAS Registry Number
563-41-7
SMILES
Cl.N=C(O)NN
InChI Key
XHQYBDSXTDXSHY-UHFFFAOYSA-N
InChI
InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H
Names and Synonyms
- Aminourea Hydrochloride Synonym
- Hydrazinecarboxamide, hydrochloride (1:1) Synonym
- Semicarbazide, monohydrochloride Synonym
- Hydrazinecarboxamide, monohydrochloride Synonym
- Aminourea hydrochloride Synonym
- Semicarbazide hydrochloride Synonym
- Hydrazinecarboxamide, hydrochloride Synonym
- Semicarbazide chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.53 g/mol | CAS Common Chemistry |
| 111.53200000000001 g/mol | RDKit | |
| 111.532 g/mol | RDKit | |
| 111.529 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)NN | CAS Common Chemistry |
| InChI | InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XHQYBDSXTDXSHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-185 °C | CAS Common Chemistry |
| Name | Aminourea hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | -0.6357300000000001 | RDKit |
| -0.6357 | RDKit | |
| Molar Refractivity | 24.926600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 111.01993949199999 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
Convert
Quick conversion
MW = 111.53 g/mol. Edit any field — others recompute live.
