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Molecule
NSC 3331
CAS: 5327-44-6 · C7H6N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5327-44-6
- Molecular Formula
- C7H6N2O5
- Molecular Mass
- 198.13 g/mol
Identifiers
CAS Registry Number
5327-44-6
SMILES
COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
OTMLGCBMOMNGCV-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3
Names and Synonyms
- NSC 3331 Synonym
- 1-Methoxy-3,5-Dinitrobenzene Synonym
- Benzene, 1-methoxy-3,5-dinitro- Synonym
- Anisole, 3,5-dinitro- Synonym
- 1-Methoxy-3,5-dinitrobenzene Synonym
- 3,5-Dinitroanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.13 g/mol | CAS Common Chemistry |
| 198.134 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(OC)=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTMLGCBMOMNGCV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105.3 °C | CAS Common Chemistry |
| Name | 1-Methoxy-3,5-dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.51 Ų | RDKit |
| LogP | 1.5115999999999998 | RDKit |
| 1.5116 | RDKit | |
| Molar Refractivity | 46.30280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 198.027671292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 = 198.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O5.
