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Molecule
4,5-Dimethyl-2-Nitrobenzenamine
CAS: 6972-71-0 · C8H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6972-71-0
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
6972-71-0
SMILES
Cc1cc(N)c([N+](=O)[O-])cc1C
InChI Key
PINGKGKKUSYUAW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3
Names and Synonyms
- 4,5-Dimethyl-2-Nitrobenzenamine Systematic Name
- Benzenamine, 4,5-dimethyl-2-nitro- Synonym
- 3,4-Xylidine, 6-nitro- Synonym
- 4,5-Dimethyl-2-nitrobenzenamine Synonym
- 4,5-Dimethyl-2-nitroaniline Synonym
- 2-Nitro-4,5-dimethylaniline Synonym
- 6-Nitro-3,4-dimethylaniline Synonym
- 3,4-Dimethyl-6-nitroaniline Synonym
- NSC 62010 Synonym
- 1-Amino-3,4-dimethyl-6-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(=CC1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PINGKGKKUSYUAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 4,5-Dimethyl-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.7938399999999999 | RDKit |
| 1.7938 | RDKit | |
| Molar Refractivity | 46.98280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.07422756 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
