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N-(Aminoiminomethyl)Acetamide
CAS: 5699-40-1 | C3H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5699-40-1
Molecular Formula:
C3H7N3O
Molecular Weight:
101.10900000000001 g/mol
Names and Synonyms:
N-(Aminoiminomethyl)Acetamide
Acetamide, N-(aminoiminomethyl)-
Acetamide, N-amidino-
N-(Aminoiminomethyl)acetamide
Guanidine, acetyl-
Acetylguanidine
N-Acetylguanidine
Acetoguanidine
1-Acetylguanidine
N-Carbamimidoylacetamide
Identifiers:
SMILES:
CC(O)=NC(=N)N
InChI:
InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7)
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 | 101.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC(=N)N)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N3O/c1-2(7)6-3(4)5/h1H3,(H4,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=NGGXACLSAZXJGM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 261 °C @ Solvent: Water None | Legacy Database |
| cas-name | N-(Aminoiminomethyl)acetamide None | Legacy Database |
| LogP | -0.1437299999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.10900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 82.46000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.6519 | RDKit |
