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Molecule
2-Methyl-6-Nitrobenzonitrile
CAS: 1885-76-3 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1885-76-3
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
1885-76-3
SMILES
Cc1cccc([N+](=O)[O-])c1C#N
InChI Key
BOTPDHNZLRJZOO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
Names and Synonyms
- 2-Methyl-6-Nitrobenzonitrile Systematic Name
- Benzonitrile, 2-methyl-6-nitro- Synonym
- o-Tolunitrile, 6-nitro- Synonym
- 2-Methyl-6-nitrobenzonitrile Synonym
- 6-Methyl-2-nitrobenzonitrile Synonym
- 6-Nitro-o-tolunitrile Synonym
- 6-Nitro-o-toluonitrile Synonym
- 2-Cyano-3-nitrotoluene 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#CC=1C(=CC=CC1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BOTPDHNZLRJZOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Methyl-6-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 | 42.548400000000015 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
