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Molecule
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
Identifiers
CAS Registry Number
34570-17-7
SMILES
Cl.N=C(N)CC(=N)O
InChI Key
MPRLIYNSZYJODI-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N3O.ClH/c4-2(5)1-3(6)7;/h1H2,(H3,4,5)(H2,6,7);1H
Names and Synonyms
- Propanamide, 3-Amino-3-Imino-, Hydrochloride (1:1) Synonym
- Propanamide, 3-amino-3-imino-, hydrochloride (1:1) Synonym
- Acetamide, 2-amidino-, monohydrochloride Synonym
- Propanamide, 3-amino-3-imino-, monohydrochloride Synonym
- 2-Amidinoacetamide hydrochloride Synonym
- Malonamideamidine hydrochloride Synonym
- 3-Amino-3-iminopropanamide hydrochloride Synonym
- 2-Carbamimidoylacetamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.57 g/mol | CAS Common Chemistry |
| 137.57000000000002 g/mol | RDKit | |
| 137.567 g/mol | chempirical lib | |
| 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 |
| 0.2695 | RDKit | |
| 0.26 | chempirical lib | |
| Molar Refractivity | 34.1346 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 137.035589556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 137.57 g/mol. Edit any field — others recompute live.
