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Molecule
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
Identifiers
CAS Registry Number
6506-37-2
SMILES
O=[N+]([O-])c1cncn1CCN1CCOCC1
InChI Key
MDJFHRLTPRPZLY-UHFFFAOYSA-N
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
Names and Synonyms
- Nimorazole Synonym
- Morpholine, 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]- Synonym
- Morpholine, 4-[2-(5-nitroimidazol-1-yl)ethyl]- Synonym
- 4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine Synonym
- 1-(β-Morpholinoethyl)-5-nitroimidazole Synonym
- Nitrimidazine Synonym
- Nimorazole Synonym
- 4-[2-(5-Nitroimidazol-1-yl)ethyl]morpholine Synonym
- Naxogin Synonym
- K-1900 Synonym
- Nimorazol Synonym
- Naxofem Synonym
- Nulogyl Synonym
- Acterol Synonym
- Esclama Synonym
- NSC 107524 Synonym
- 1-(Morpholinoethyl)-5-nitroimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.24 g/mol | CAS Common Chemistry |
| 226.23599999999993 g/mol | RDKit | |
| 226.236 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 |
| 5 | 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 |
| 0.1235 | RDKit | |
| Molar Refractivity | 56.14040000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 226.106590308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 226.24 g/mol. Edit any field — others recompute live.
