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Molecule
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
Identifiers
CAS Registry Number
1485-00-3
SMILES
O=[N+]([O-])C=Cc1ccc2c(c1)OCO2
InChI Key
KFLWBZPSJQPRDD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2
Names and Synonyms
- 5-(2-Nitroethenyl)-1,3-Benzodioxole Systematic Name
- 1,3-Benzodioxole, 5-(2-nitroethenyl)- Synonym
- Styrene, 3,4-(methylenedioxy)-β-nitro- Synonym
- 5-(2-Nitroethenyl)-1,3-benzodioxole Synonym
- 1-(2-Nitrovinyl)-3,4-methylenedioxybenzene Synonym
- 3,4-Methylenedioxy-1-(2-nitrovinyl)benzene Synonym
- 5-(2-Nitrovinyl)-1,3-benzodioxole Synonym
- 3,4-(Methylenedioxy)-β-nitrostyrene Synonym
- 5-(2-Nitrovinyl)benzodioxole Synonym
- NSC 10120 Synonym
- NSC 105303 Synonym
- NSC 170724 Synonym
- MNS Synonym
- Syk inhibitor III Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.16 g/mol | CAS Common Chemistry |
| 193.15799999999996 g/mol | RDKit | |
| 193.158 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 |
| 61.6 Ų | RDKit | |
| 56.76 Ų | chempirical lib | |
| LogP | 1.6626999999999996 | RDKit |
| 1.6627 | RDKit | |
| Molar Refractivity | 48.593400000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 193.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 193.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO4.
