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Molecule
2-Methyl-5-Nitrobenzonitrile
CAS: 939-83-3 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 939-83-3
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
939-83-3
SMILES
Cc1ccc([N+](=O)[O-])cc1C#N
InChI Key
XOSDYLFXPMFRGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
Names and Synonyms
- 2-Methyl-5-Nitrobenzonitrile Systematic Name
- Benzonitrile, 2-methyl-5-nitro- Synonym
- o-Tolunitrile, 5-nitro- Synonym
- 2-Methyl-5-nitrobenzonitrile Synonym
- 2-Cyano-4-nitrotoluene Synonym
- 5-Nitro-o-tolunitrile Synonym
- 6-Methyl-3-nitrobenzonitrile Synonym
- 5-Nitro-2-methylbenzonitrile Synonym
- NSC 507493 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOSDYLFXPMFRGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.93 Ų | RDKit |
| LogP | 1.7749 | RDKit |
| Molar Refractivity | 42.54840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
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.
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MW = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
