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Nifursol
CAS: 16915-70-1 | C12H7N5O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16915-70-1
Molecular Formula:
C12H7N5O9
Molecular Mass:
365.21 g/mol
Names and Synonyms:
Nifursol
Benzoic acid, 2-hydroxy-3,5-dinitro-, 2-[(5-nitro-2-furanyl)methylene]hydrazide
Salicylic acid, 3,5-dinitro-, (5-nitrofurfurylidene)hydrazide
Benzoic acid, 2-hydroxy-3,5-dinitro-, [(5-nitro-2-furanyl)methylene]hydrazide
3,5-Dinitrosalicylic acid (5-nitrofurfurylidene)hydrazide
Nifursol
Histomon
Salfuride
Sulfuride
2-Hydroxy-3,5-dinitro-N′-((5-nitrofuran-2-yl)methylene)benzohydrazide
BT06G06
Identifiers:
SMILES:
O=[N+]([O-])c1cc(C(O)=NN=Cc2ccc([N+](=O)[O-])o2)c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)
Key Properties
Melting Point
227-229 °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 | 365.21 g/mol | CAS Common Chemistry |
| 365.2140000000001 g/mol | RDKit | |
| 365.024376804 g/mol | RDKit | |
| Canonical SMILES | O=C(NN=CC=1OC(=CC1)N(=O)=O)C2=CC(=CC(=C2O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XXUXXCZCUGIGPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-229 °C | CAS Common Chemistry |
| Name | Nifursol | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 207.73999999999998 Ų | RDKit |
| LogP | 2.0484999999999998 | RDKit |
| Molar Refractivity | 83.5378 | RDKit |
