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Metronidazole Benzoate
CAS: 13182-89-3 | C13H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13182-89-3
Molecular Formula:
C13H13N3O4
Molecular Mass:
275.26 g/mol
Names and Synonyms:
Metronidazole Benzoate
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-benzoate
Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester)
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate (ester)
Imidazole-1-ethanol, 2-methyl-5-nitro-, benzoate
Metronidazole benzoate
Benzoylmetronidazole
Klion suspension
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethylbenzoate
Identifiers:
SMILES:
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1
InChI:
InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
Key Properties
Melting Point
100 °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 | 275.26 g/mol | CAS Common Chemistry |
| 275.26399999999995 g/mol | RDKit | |
| 275.09060589600006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCN1C(=NC=C1N(=O)=O)C)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CUUCCLJJOWSASK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Metronidazole benzoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.25999999999999 Ų | RDKit |
| LogP | 1.95672 | RDKit |
| Molar Refractivity | 70.34290000000003 | RDKit |
