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Molecule
1-Methoxy-2,3-Dimethyl-4-Nitrobenzene
CAS: 81029-03-0 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81029-03-0
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
81029-03-0
SMILES
COc1ccc([N+](=O)[O-])c(C)c1C
InChI Key
DUBFMQLUMHKYOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3
Names and Synonyms
- 1-Methoxy-2,3-Dimethyl-4-Nitrobenzene Synonym
- Benzene, 1-methoxy-2,3-dimethyl-4-nitro- Synonym
- Anisole, 2,3-dimethyl-4-nitro- Synonym
- 1-Methoxy-2,3-dimethyl-4-nitrobenzene Synonym
- 2,3-Dimethyl-4-nitroanisole Synonym
- 4-Methoxy-2,3-dimethylnitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUBFMQLUMHKYOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methoxy-2,3-dimethyl-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.2202399999999995 | RDKit |
| 2.2202 | RDKit | |
| Molar Refractivity | 49.12240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 181.073893212 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
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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 = 181.19 g/mol. Edit any field — others recompute live.
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