Back to Search
Molecule
1,2-Dimethoxy-4-(2-Nitro-1-Propen-1-Yl)Benzene
CAS: 122-47-4 · C11H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-47-4
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
122-47-4
SMILES
COc1ccc(C=C(C)[N+](=O)[O-])cc1OC
InChI Key
JGFBGRHDJMANRR-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3
Names and Synonyms
- 1,2-Dimethoxy-4-(2-Nitro-1-Propen-1-Yl)Benzene Synonym
- Benzene, 1,2-dimethoxy-4-(2-nitro-1-propen-1-yl)- Synonym
- Benzene, 1,2-dimethoxy-4-(2-nitropropenyl)- Synonym
- Benzene, 1,2-dimethoxy-4-(2-nitro-1-propenyl)- Synonym
- 1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene Synonym
- 1,2-Dimethoxy-4-(2-nitropropenyl)benzene Synonym
- NSC 105317 Synonym
- NSC 12113 Synonym
- NSC 243016 Synonym
- NSC 54548 Synonym
- 1,2-Dimethoxy-4-(2-nitroprop-1-enyl)benzene Synonym
- 3,4-Dimethoxy-β-methyl-β-nitrostyrene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999995 g/mol | RDKit | |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C(=CC1=CC=C(OC)C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-4-5-10(15-2)11(7-9)16-3/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGFBGRHDJMANRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 73 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,2-Dimethoxy-4-(2-nitro-1-propen-1-yl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 2.3413000000000004 | RDKit |
| 2.3413 | RDKit | |
| Molar Refractivity | 60.19140000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 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
Convert
Quick conversion
MW = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
