Back to Search
1,3-Dihydro-2H-Imidazol-2-One
CAS: 5918-93-4 | C3H4N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5918-93-4
Molecular Formula:
C3H4N2O
Molecular Mass:
84.08 g/mol
Names and Synonyms:
1,3-Dihydro-2H-Imidazol-2-One
2H-Imidazol-2-one, 1,3-dihydro-
4-Imidazolin-2-one
1,3-Dihydro-2H-imidazol-2-one
ENT 27439
Shell SD 8591
SD 8591
2-Hydroxyimidazole
Imidazol-2-ol
1,3-Dihydroimidazol-2-one
NSC 111046
2,3-Dihydro-1H-imidazol-2-one
Identifiers:
SMILES:
Oc1ncc[nH]1
InChI:
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
Key Properties
Melting Point
240-243 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.078 g/mol | RDKit | |
| 84.032362748 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=AICIYIDUYNFPRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-243 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-2H-imidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| LogP | 0.1152999999999999 | RDKit |
| Molar Refractivity | 20.252499999999998 | RDKit |
