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Molecule
1,3,6,8-Tetranitronaphthalene
CAS: 28995-89-3 · C10H4N4O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28995-89-3
- Molecular Formula
- C10H4N4O8
- Molecular Mass
- 308.16 g/mol
Identifiers
CAS Registry Number
28995-89-3
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1
InChI Key
BFMBQYIQQLBGJA-UHFFFAOYSA-N
InChI
InChI=1S/C10H4N4O8/c15-11(16)6-1-5-2-7(12(17)18)4-9(14(21)22)10(5)8(3-6)13(19)20/h1-4H
Names and Synonyms
- 1,3,6,8-Tetranitronaphthalene Systematic Name
- Naphthalene, 1,3,6,8-tetranitro- Synonym
- 1,3,6,8-Tetranitronaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.16 g/mol | CAS Common Chemistry |
| 308.16200000000003 g/mol | RDKit | |
| 308.162 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC2=CC(=CC(=C2C(=C1)N(=O)=O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H4N4O8/c15-11(16)6-1-5-2-7(12(17)18)4-9(14(21)22)10(5)8(3-6)13(19)20/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BFMBQYIQQLBGJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 1,3,6,8-Tetranitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 172.56 Ų | RDKit |
| LogP | 2.4726 | RDKit |
| Molar Refractivity | 70.56559999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 308.002913088 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 = 308.16 g/mol. Edit any field — others recompute live.
