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Nimorazole
CAS: 6506-37-2 | C9H14N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6506-37-2
Molecular Formula:
C9H14N4O3
Molecular Mass:
226.24 g/mol
Names and Synonyms:
Nimorazole
Morpholine, 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]-
Morpholine, 4-[2-(5-nitroimidazol-1-yl)ethyl]-
4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine
1-(β-Morpholinoethyl)-5-nitroimidazole
Nitrimidazine
Nimorazole
4-[2-(5-Nitroimidazol-1-yl)ethyl]morpholine
Naxogin
K-1900
Nimorazol
Naxofem
Nulogyl
Acterol
Esclama
NSC 107524
1-(Morpholinoethyl)-5-nitroimidazole
Identifiers:
SMILES:
O=[N+]([O-])c1cncn1CCN1CCOCC1
InChI:
InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2
Key Properties
Melting Point
110-111 °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 | 226.24 g/mol | CAS Common Chemistry |
| 226.23599999999993 g/mol | RDKit | |
| 226.106590308 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=CN1CCN2CCOCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MDJFHRLTPRPZLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Nimorazole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.43 Ų | RDKit |
| LogP | 0.12349999999999994 | RDKit |
| Molar Refractivity | 56.14040000000003 | RDKit |
