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Molecule
7-Benzylamino-4-Nitro-2,1,3-Benzoxadiazole
CAS: 18378-20-6 · C13H10N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18378-20-6
- Molecular Formula
- C13H10N4O3
- Molecular Mass
- 270.25 g/mol
Identifiers
CAS Registry Number
18378-20-6
SMILES
O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12
InChI Key
GZFKJMWBKTUNJS-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
Names and Synonyms
- 7-Benzylamino-4-Nitro-2,1,3-Benzoxadiazole Systematic Name
- 2,1,3-Benzoxadiazol-4-amine, 7-nitro-N-(phenylmethyl)- Synonym
- Benzofurazan, 4-(benzylamino)-7-nitro- Synonym
- 4-Benzofurazanamine, 7-nitro-N-(phenylmethyl)- Synonym
- 7-Nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine Synonym
- 7-Benzylamino-4-nitro-2,1,3-benzoxadiazole Synonym
- NSC 240867 Synonym
- N-Benzyl-7-nitrobenzo[c][1,2,5]oxadiazol-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.25 g/mol | CAS Common Chemistry |
| 270.24800000000005 g/mol | RDKit | |
| 270.248 g/mol | RDKit | |
| 271.256 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(NCC=2C=CC=CC2)C3=NON=C31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N4O3/c18-17(19)11-7-6-10(12-13(11)16-20-15-12)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GZFKJMWBKTUNJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | 7-Benzylamino-4-nitro-2,1,3-benzoxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.09 Ų | RDKit |
| LogP | 2.743100000000001 | RDKit |
| 2.7431 | RDKit | |
| Molar Refractivity | 72.22710000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| Exact Mass | 270.07529017999997 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.
External Resources
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MW = 270.25 g/mol. Edit any field — others recompute live.
