Back to Search
Molecule
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 Mass
- 116.12 g/mol
Identifiers
CAS Registry Number
623-59-6
SMILES
CN=C(O)N=C(C)O
InChI Key
XRVHSOXXNQTWAW-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8)
Names and Synonyms
- N-[(Methylamino)Carbonyl]Acetamide Synonym
- Acetamide, N-[(methylamino)carbonyl]- Synonym
- Urea, 1-acetyl-3-methyl- Synonym
- N-[(Methylamino)carbonyl]acetamide Synonym
- N′-Methyl-N-acetylurea Synonym
- 1-Acetyl-3-methylurea Synonym
- N-Methyl-N′-acetylurea Synonym
- N-Acetyl-N′-methylurea Synonym
- 1-Methyl-3-acetylurea Synonym
- NSC 7608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.12 g/mol | CAS Common Chemistry |
| 116.11999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(=O)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O2/c1-3(7)6-4(8)5-2/h1-2H3,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=XRVHSOXXNQTWAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.5 °C | CAS Common Chemistry |
| Name | N-[(Methylamino)carbonyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.5066 | RDKit |
| Molar Refractivity | 31.725599999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 116.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O2.
