Back to Search
Molecule
N,N-Dimethylurea
CAS: 598-94-7 · C3H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-94-7
- Molecular Formula
- C3H8N2O
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
598-94-7
SMILES
CN(C)C(=N)O
InChI Key
YBBLOADPFWKNGS-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
Names and Synonyms
- N,N-Dimethylurea Synonym
- Urea, N,N-dimethyl- Synonym
- Urea, 1,1-dimethyl- Synonym
- N,N-Dimethylurea Synonym
- 1,1-Dimethylurea Synonym
- asym-Dimethylurea Synonym
- NSC 33603 Synonym
- N,N-Dimethylcarbamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| 88.10999999999999 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.255 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) | CAS Common Chemistry |
| InChI Key | InChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | N,N-Dimethylurea | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.32000000000001 Ų | RDKit |
| 47.32 Ų | RDKit | |
| LogP | 0.04076999999999997 | RDKit |
| 0.0408 | RDKit | |
| Molar Refractivity | 24.042499999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 88.063662876 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 = 88.11 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O.
