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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
Names and Synonyms:
Ronidazole
1H-Imidazole-2-methanol, 1-methyl-5-nitro-, 2-carbamate
Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)
1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester)
1-Methyl-2-carbamoyloxymethyl-5-nitroimidazole
(1-Methyl-5-nitroimidazol-2-yl)methyl carbamate
Ronidazole
Ridzole
Ridzol P
Ridzol
Dugro
MCMN
Ronida BT
(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate
Identifiers:
SMILES:
Cn1c([N+](=O)[O-])cnc1COC(=N)O
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)
Key Properties
Melting Point
168 °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 | 200.15 g/mol | CAS Common Chemistry |
| 200.154 g/mol | RDKit | |
| 200.054554736 g/mol | RDKit | |
| 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 |
| Ronidazole | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.27 Ų | RDKit |
| LogP | 0.3376699999999998 | RDKit |
| Molar Refractivity | 45.00690000000001 | RDKit |
