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Molecule
1,5-Dinitronaphthalene
CAS: 605-71-0 · C10H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 605-71-0
- Molecular Formula
- C10H6N2O4
- Molecular Mass
- 218.17 g/mol
Identifiers
CAS Registry Number
605-71-0
SMILES
O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
InChI Key
ZUTCJXFCHHDFJS-UHFFFAOYSA-N
InChI
InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
Names and Synonyms
- 1,5-Dinitronaphthalene Synonym
- Naphthalene, 1,5-dinitro- Synonym
- 1,5-Dinitronaphthalene Synonym
- NSC 20593 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.17 g/mol | CAS Common Chemistry |
| 218.16799999999998 g/mol | RDKit | |
| 218.168 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.595 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C=1C=CC=C2C1C=CC=C2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUTCJXFCHHDFJS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | 1,5-Dinitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 2.656200000000001 | RDKit |
| 2.6562 | RDKit | |
| Molar Refractivity | 57.25680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.032756672 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 = 218.17 g/mol; density = 1.600 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6N2O4.
