Back to Search
Benznidazole
CAS: 22994-85-0 | C12H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22994-85-0
Molecular Formula:
C12H12N4O3
Molecular Mass:
260.25 g/mol
Names and Synonyms:
Benznidazole
1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)-
Imidazole-1-acetamide, N-benzyl-2-nitro-
2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide
Ro 07-1051
Benznidazole
Ro 71051
N-Benzyl-2-nitroimidazol-1-yl-acetamide
Radanil
Benzonidazole
Benzonidazol
Benznidazol
Rochagan
NSC 299972
Identifiers:
SMILES:
O=[N+]([O-])c1nccn1CC(O)=NCc1ccccc1
InChI:
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
Key Properties
Melting Point
189 °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 | 260.25 g/mol | CAS Common Chemistry |
| 260.253 g/mol | RDKit | |
| 260.090940244 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)CN2C=CN=C2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=CULUWZNBISUWAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C | CAS Common Chemistry |
| Name | Benznidazole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.55 Ų | RDKit |
| LogP | 1.9479999999999997 | RDKit |
| Molar Refractivity | 69.09120000000003 | RDKit |
