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1,3-Dihydro-4-Methyl-2H-Imidazol-2-One
CAS: 1192-34-3 | C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192-34-3
Molecular Formula:
C4H6N2O
Molecular Mass:
98.10 g/mol
Names and Synonyms:
1,3-Dihydro-4-Methyl-2H-Imidazol-2-One
2H-Imidazol-2-one, 1,3-dihydro-4-methyl-
4-Imidazolin-2-one, 4-methyl-
1,3-Dihydro-4-methyl-2H-imidazol-2-one
4-Methyl-4-imidazolin-2-one
4-Methyl-2-(1H)imidazolone
NSC 186756
2-Hydroxy-4-methyl-1H-imidazole
Identifiers:
SMILES:
Cc1cnc(O)[nH]1
InChI:
InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7)
Key Properties
Melting Point
202.5-204.5 °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 | 98.10 g/mol | CAS Common Chemistry |
| 98.10499999999999 g/mol | RDKit | |
| 98.048012812 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MCSCIFLXNFLCDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202.5-204.5 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-4-methyl-2H-imidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.42371999999999993 | RDKit |
| Molar Refractivity | 24.989499999999992 | RDKit |
