Back to Search
Secnidazole
CAS: 3366-95-8 | C7H11N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3366-95-8
Molecular Formula:
C7H11N3O3
Molecular Mass:
185.18 g/mol
Names and Synonyms:
Secnidazole
1H-Imidazole-1-ethanol, α,2-dimethyl-5-nitro-
Imidazole-1-ethanol, α,2-dimethyl-5-nitro-
α,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol
Secnidazole
RP 14539
Flagentyl
PM 185184
1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol
Secnol
Sabima
SYM 1219
Deprozol
Solosec
1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])n1CC(C)O
InChI:
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
Key Properties
Melting Point
76 °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 | 185.18 g/mol | CAS Common Chemistry |
| 185.183 g/mol | RDKit | |
| 185.080041212 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=C(N1CC(O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KPQZUUQMTUIKBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76 °C | CAS Common Chemistry |
| Name | Secnidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| LogP | 0.4805199999999999 | RDKit |
| Molar Refractivity | 45.29920000000003 | RDKit |
