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Ornidazole
CAS: 16773-42-5 | C7H10ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16773-42-5
Molecular Formula:
C7H10ClN3O3
Molecular Mass:
219.63 g/mol
Names and Synonyms:
Ornidazole
Madelen
NSC 95075
(±)-Ornidazole
Ornisid
Ornidone
Ornitop
Giro
Ornilox
Dazolic
1-Chloro-3-(2-methyl-5-nitro-imidazol-1-yl)-propan-2-ol
1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
1-Chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
1H-Imidazole-1-ethanol, α-(chloromethyl)-2-methyl-5-nitro-
Imidazole-1-ethanol, α-(chloromethyl)-2-methyl-5-nitro-
α-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol
α-(Chloromethyl)-2-methyl-5-nitro-1-imidazoleethanol
Ro 7-0207
1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole
Ornidazole
Tiberal
(±)-Tiberal
Ornidal
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])n1CC(O)CCl
InChI:
InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
Key Properties
Melting Point
77-78 °C
CAS Common Chemistry
Density
1.50 g/cm³
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 | 219.63 g/mol | CAS Common Chemistry |
| 219.628 g/mol | RDKit | |
| 219.04106886 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.497 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1CC(O)CCl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPWKIXLWTCNBKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | Ornidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 0.6994199999999999 | RDKit |
| Molar Refractivity | 50.34520000000003 | RDKit |
