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Molecule
N-(Aminoiminomethyl)Acetamide
CAS: 5699-40-1 · C3H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5699-40-1
- Molecular Formula
- C3H7N3O
- Molecular Mass
- 101.11 g/mol
Identifiers
CAS Registry Number
5699-40-1
SMILES
CC(O)=NC(=N)N
InChI Key
NGGXACLSAZXJGM-UHFFFAOYSA-N
InChI
InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)
Names and Synonyms
- N-(Aminoiminomethyl)Acetamide Synonym
- Acetamide, N-(aminoiminomethyl)- Synonym
- Acetamide, N-amidino- Synonym
- N-(Aminoiminomethyl)acetamide Synonym
- Guanidine, acetyl- Synonym
- Acetylguanidine Synonym
- N-Acetylguanidine Synonym
- Acetoguanidine Synonym
- 1-Acetylguanidine Synonym
- N-Carbamimidoylacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.11 g/mol | CAS Common Chemistry |
| 101.10900000000001 g/mol | RDKit | |
| 101.109 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(=N)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=NGGXACLSAZXJGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 261 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-(Aminoiminomethyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.46000000000001 Ų | RDKit |
| 82.46 Ų | RDKit | |
| LogP | -0.1437299999999998 | RDKit |
| -0.1437 | RDKit | |
| Molar Refractivity | 27.6519 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 101.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 101.11 g/mol. Edit any field — others recompute live.
