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Molecule
5,7-Dinitro-1,2,3-Benzoxadiazole
CAS: 87-31-0 · C6H2N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-31-0
- Molecular Formula
- C6H2N4O5
- Molecular Mass
- 210.10 g/mol
Identifiers
CAS Registry Number
87-31-0
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c2onnc2c1
InChI Key
IFYCOVMLDMKOHK-UHFFFAOYSA-N
InChI
InChI=1S/C6H2N4O5/c11-9(12)3-1-4-6(15-8-7-4)5(2-3)10(13)14/h1-2H
Names and Synonyms
- 5,7-Dinitro-1,2,3-Benzoxadiazole Systematic Name
- 1,2,3-Benzoxadiazole, 5,7-dinitro- Synonym
- 5,7-Dinitro-1,2,3-benzoxadiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.10 g/mol | CAS Common Chemistry |
| 210.105 g/mol | RDKit | |
| 211.113 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=2N=NOC2C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2N4O5/c11-9(12)3-1-4-6(15-8-7-4)5(2-3)10(13)14/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=IFYCOVMLDMKOHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | 5,7-Dinitro-1,2,3-benzoxadiazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.2 Ų | RDKit |
| LogP | 1.0391999999999997 | RDKit |
| 1.0392 | RDKit | |
| Molar Refractivity | 45.1128 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.002519164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 210.10 g/mol. Edit any field — others recompute live.
