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Propanamide, 3-Amino-3-Imino-, Hydrochloride (1:1)
CAS: 34570-17-7 | C3H8ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34570-17-7
Molecular Formula:
C3H8ClN3O
Molecular Mass:
137.57 g/mol
Names and Synonyms:
Propanamide, 3-Amino-3-Imino-, Hydrochloride (1:1)
Propanamide, 3-amino-3-imino-, hydrochloride (1:1)
Acetamide, 2-amidino-, monohydrochloride
Propanamide, 3-amino-3-imino-, monohydrochloride
2-Amidinoacetamide hydrochloride
Malonamideamidine hydrochloride
3-Amino-3-iminopropanamide hydrochloride
2-Carbamimidoylacetamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(N)CC(=N)O
InChI:
InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H
Key Properties
Melting Point
176-177 °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 | 137.57 g/mol | CAS Common Chemistry |
| 137.57000000000002 g/mol | RDKit | |
| 137.035589556 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)CC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MPRLIYNSZYJODI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C | CAS Common Chemistry |
| Name | Propanamide, 3-amino-3-imino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.95 Ų | RDKit |
| LogP | 0.26953999999999995 | RDKit |
| Molar Refractivity | 34.1346 | RDKit |
