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Molecule
Cyclohexylurea
CAS: 698-90-8 · C7H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 698-90-8
- Molecular Formula
- C7H14N2O
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
698-90-8
SMILES
N=C(O)NC1CCCCC1
InChI Key
WUESWDIHTKHGQA-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
Names and Synonyms
- Cyclohexylurea Common Name
- Urea, N-cyclohexyl- Synonym
- Urea, cyclohexyl- Synonym
- N-Cyclohexylurea Synonym
- Cyclohexylurea Synonym
- 1-Cyclohexylurea Synonym
- Monocyclohexyl urea Synonym
- NSC 23790 Synonym
- NSC 27454 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.20199999999997 g/mol | RDKit | |
| 142.202 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WUESWDIHTKHGQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Cyclohexylurea | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.40147 | RDKit |
| 1.4015 | RDKit | |
| 1.42 | chempirical lib | |
| Molar Refractivity | 40.36420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 142.110613068 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 = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2O.
