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Molecule
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
Identifiers
CAS Registry Number
22994-85-0
SMILES
O=[N+]([O-])c1nccn1CC(O)=NCc1ccccc1
InChI Key
CULUWZNBISUWAS-UHFFFAOYSA-N
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)
Names and Synonyms
- Benznidazole Common Name
- 1H-Imidazole-1-acetamide, 2-nitro-N-(phenylmethyl)- Synonym
- Imidazole-1-acetamide, N-benzyl-2-nitro- Synonym
- 2-Nitro-N-(phenylmethyl)-1H-imidazole-1-acetamide Synonym
- Ro 07-1051 Synonym
- Benznidazole Synonym
- Ro 71051 Synonym
- N-Benzyl-2-nitroimidazol-1-yl-acetamide Synonym
- Radanil Synonym
- Benzonidazole Synonym
- Benzonidazol Synonym
- Benznidazol Synonym
- Rochagan Synonym
- NSC 299972 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.25 g/mol | CAS Common Chemistry |
| 260.253 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.55 Ų | RDKit |
| 86.26 Ų | chempirical lib | |
| LogP | 1.9479999999999997 | RDKit |
| 1.948 | RDKit | |
| Molar Refractivity | 69.09120000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 260.090940244 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 |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 260.25 g/mol. Edit any field — others recompute live.
