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Nifuroxazide
CAS: 965-52-6 | C12H9N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 965-52-6
- Molecular Formula
- C12H9N3O5
- Molecular Mass
- 275.22 g/mol
Identifiers
CAS Registry Number
965-52-6
SMILES
O=[N+]([O-])c1ccc(C=NN=C(O)c2ccc(O)cc2)o1
InChI Key
YCWSUKQGVSGXJO-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)
Names and Synonyms
- Nifuroxazide Common Name
- Benzoic acid, 4-hydroxy-, 2-[(5-nitro-2-furanyl)methylene]hydrazide Synonym
- Benzoic acid, p-hydroxy-, (5-nitrofurfurylidene)hydrazide Synonym
- Benzoic acid, 4-hydroxy-, [(5-nitro-2-furanyl)methylene]hydrazide Synonym
- RC 30-109 Synonym
- Nifuroxazide Synonym
- 5-Nitro-2-furfurylidene-4-hydroxybenzhydrazide Synonym
- (5-Nitro-2-furfurylidene)(4-hydroxybenzoyl)hydrazine Synonym
- p-Hydroxybenzoic acid (5-nitrofurfurylidene)hydrazide Synonym
- 1-(p-Hydroxybenzoyl)-2-(5-nitrofurfurylidene)hydrazine Synonym
- 5-Nitro-2-furaldehyde p-hydroxybenzoylhydrazone Synonym
- Diarlidan Synonym
- Dicoferin Synonym
- Nifuroxazid Synonym
- Ercefurol Synonym
- Ercefuryl Synonym
- 27-109RC Synonym
- Pentofuryl Synonym
- Bacifurane Synonym
- RC 27109 Synonym
- Adral Synonym
- Enterofuril Synonym
- Antinal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.22 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(NN=CC=1OC(=CC1)N(=O)=O)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YCWSUKQGVSGXJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 298 °C | CAS Common Chemistry |
| Name | Nifuroxazide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 121.46000000000001 Ų | RDKit |
| 121.46 Ų | RDKit | |
| 112.71 Ų | chempirical lib | |
| LogP | 2.2321 | RDKit |
| Molar Refractivity | 70.22900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 275.05422038800003 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.
