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5-(2-Nitroethenyl)-1,3-Benzodioxole
CAS: 1485-00-3 | C9H7NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1485-00-3
Molecular Formula:
C9H7NO4
Molecular Mass:
193.16 g/mol
Names and Synonyms:
5-(2-Nitroethenyl)-1,3-Benzodioxole
1,3-Benzodioxole, 5-(2-nitroethenyl)-
Styrene, 3,4-(methylenedioxy)-β-nitro-
5-(2-Nitroethenyl)-1,3-benzodioxole
1-(2-Nitrovinyl)-3,4-methylenedioxybenzene
3,4-Methylenedioxy-1-(2-nitrovinyl)benzene
5-(2-Nitrovinyl)-1,3-benzodioxole
3,4-(Methylenedioxy)-β-nitrostyrene
5-(2-Nitrovinyl)benzodioxole
NSC 10120
NSC 105303
NSC 170724
MNS
Syk inhibitor III
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2
Key Properties
Melting Point
162.0-163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.16 g/mol | CAS Common Chemistry |
| 193.15799999999996 g/mol | RDKit | |
| 193.037507704 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFLWBZPSJQPRDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162.0-163 °C | CAS Common Chemistry |
| Name | 5-(2-Nitroethenyl)-1,3-benzodioxole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.60000000000001 Ų | RDKit |
| LogP | 1.6626999999999996 | RDKit |
| Molar Refractivity | 48.593400000000024 | RDKit |
