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Molecule
2-Methyl-6-Nitrobenzoxazole
CAS: 5683-43-2 · C8H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5683-43-2
- Molecular Formula
- C8H6N2O3
- Molecular Mass
- 178.15 g/mol
Identifiers
CAS Registry Number
5683-43-2
SMILES
Cc1nc2ccc([N+](=O)[O-])cc2o1
InChI Key
DPVZLXWUFYMLBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3
Names and Synonyms
- 2-Methyl-6-Nitrobenzoxazole Synonym
- Benzoxazole, 2-methyl-6-nitro- Synonym
- 2-Methyl-6-nitrobenzoxazole Synonym
- 2-Methyl-6-nitro-1,3-benzoxazole Synonym
- 2-Methyl-6-nitro-benzooxazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.14699999999996 g/mol | RDKit | |
| 178.147 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(OC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPVZLXWUFYMLBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | 2-Methyl-6-nitrobenzoxazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.17 Ų | RDKit |
| LogP | 2.0444199999999997 | RDKit |
| 2.0444 | RDKit | |
| Molar Refractivity | 45.40040000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 178.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 178.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3.
