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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 Weight:
137.57000000000002 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
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 | 137.57 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(N)CC(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H None | Legacy Database |
| cas-inchi-key | InChIKey=MPRLIYNSZYJODI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 176-177 °C None | Legacy Database |
| cas-name | Propanamide, 3-amino-3-imino-, hydrochloride (1:1) None | Legacy Database |
| LogP | 0.26953999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.57000000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.035589556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 93.95 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.1346 | RDKit |
