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Molecule
Ronidazole
CAS: 7681-76-7 · C6H8N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7681-76-7
- Molecular Formula
- C6H8N4O4
- Molecular Mass
- 200.15 g/mol
Identifiers
CAS Registry Number
7681-76-7
SMILES
Cn1c([N+](=O)[O-])cnc1COC(=N)O
InChI Key
PQFRTXSWDXZRRS-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
Names and Synonyms
- Ronidazole Synonym
- 1H-Imidazole-2-methanol, 1-methyl-5-nitro-, 2-carbamate Synonym
- Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester) Synonym
- 1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester) Synonym
- 1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole Synonym
- (1-Methyl-5-nitroimidazol-2-yl)methyl carbamate Synonym
- Ronidazole Synonym
- Ridzole Synonym
- Ridzol P Synonym
- Ridzol Synonym
- Dugro Synonym
- MCMN Synonym
- Ronida BT Synonym
- (1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.15 g/mol | CAS Common Chemistry |
| 200.154 g/mol | RDKit | |
| 201.162 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ronidazole | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=NC=C(N(=O)=O)N1C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11) | CAS Common Chemistry |
| InChI Key | InChIKey=PQFRTXSWDXZRRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | 1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.27 Ų | RDKit |
| 104.12 Ų | chempirical lib | |
| LogP | 0.3376699999999998 | RDKit |
| 0.3377 | RDKit | |
| Molar Refractivity | 45.00690000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 200.054554736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.15 g/mol. Edit any field — others recompute live.
