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Molecule
SYM 1219
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
Identifiers
CAS Registry Number
3366-95-8
SMILES
Cc1ncc([N+](=O)[O-])n1CC(C)O
InChI Key
KPQZUUQMTUIKBP-UHFFFAOYSA-N
InChI
InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3
Names and Synonyms
- SYM 1219 Synonym
- Secnidazole Synonym
- 1H-Imidazole-1-ethanol, α,2-dimethyl-5-nitro- Synonym
- Imidazole-1-ethanol, α,2-dimethyl-5-nitro- Synonym
- α,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol Synonym
- Secnidazole Synonym
- RP 14539 Synonym
- Flagentyl Synonym
- PM 185184 Synonym
- 1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol Synonym
- Secnol Synonym
- Sabima Synonym
- Deprozol Synonym
- Solosec Synonym
- 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.18 g/mol | CAS Common Chemistry |
| 185.183 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 73.9 Ų | chempirical lib | |
| LogP | 0.4805199999999999 | RDKit |
| 0.4805 | RDKit | |
| Molar Refractivity | 45.29920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 185.080041212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 185.18 g/mol. Edit any field — others recompute live.
