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N-[(Methylamino)Carbonyl]Acetamide
CAS: 623-59-6 | C4H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-59-6
Molecular Formula:
C4H8N2O2
Molecular Weight:
116.11999999999999 g/mol
Names and Synonyms:
N-[(Methylamino)Carbonyl]Acetamide
Acetamide, N-[(methylamino)carbonyl]-
Urea, 1-acetyl-3-methyl-
N-[(Methylamino)carbonyl]acetamide
N′-Methyl-N-acetylurea
1-Acetyl-3-methylurea
N-Methyl-N′-acetylurea
N-Acetyl-N′-methylurea
1-Methyl-3-acetylurea
NSC 7608
Identifiers:
SMILES:
CN=C(O)N=C(C)O
InChI:
InChI=1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.11999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 65.18 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5066 | RDKit |
| molecular_mass | 116.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(NC(=O)C)NC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=XRVHSOXXNQTWAW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 180.5 °C None | Legacy Database |
| cas-name | N-[(Methylamino)carbonyl]acetamide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.725599999999986 | RDKit |
