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Molecule
Dimethylurea
CAS: 96-31-1 · C3H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-31-1
- Molecular Formula
- C3H8N2O
- Molecular Mass
- 88.11 g/mol
Identifiers
CAS Registry Number
96-31-1
SMILES
CN=C(O)NC
InChI Key
MGJKQDOBUOMPEZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)
Names and Synonyms
- Dimethylurea Common Name
- Urea, N,N′-dimethyl- Synonym
- Urea, 1,3-dimethyl- Synonym
- N,N′-Dimethylurea Synonym
- 1,3-Dimethylurea Synonym
- Symmetric dimethylurea Synonym
- sym-Dimethylurea Synonym
- NSC 14910 Synonym
- NSC 24823 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.11 g/mol | CAS Common Chemistry |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.142 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethylurea | CAS Common Chemistry |
| Boiling Point | 268-270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC)NC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °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 | 44.620000000000005 Ų | RDKit |
| 44.62 Ų | RDKit | |
| LogP | -0.25039999999999996 | RDKit |
| -0.2504 | RDKit | |
| Molar Refractivity | 25.047499999999992 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
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MW = 88.11 g/mol; density = 1.140 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8N2O.
