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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 Weight:
88.10999999999999 g/mol
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
Identifiers:
SMILES:
CN(C)C(=N)O
InChI:
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
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 | 88.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 47.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.04076999999999997 | RDKit |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 1.26 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(N)N(C)C None | Legacy Database |
| cas-density | 1.255 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 182 °C None | Legacy Database |
| cas-name | N,N-Dimethylurea None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.042499999999997 | RDKit |