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Molecule
6-Nitro-1,3-Benzodioxole-5-Carboxaldehyde
CAS: 712-97-0 · C8H5NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 712-97-0
- Molecular Formula
- C8H5NO5
- Molecular Mass
- 195.13 g/mol
Identifiers
CAS Registry Number
712-97-0
SMILES
O=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChI Key
NRZWECORTTWSEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2
Names and Synonyms
- 6-Nitro-1,3-Benzodioxole-5-Carboxaldehyde Systematic Name
- 1,3-Benzodioxole-5-carboxaldehyde, 6-nitro- Synonym
- Piperonal, 6-nitro- Synonym
- 6-Nitro-1,3-benzodioxole-5-carboxaldehyde Synonym
- 6-Nitropiperonal Synonym
- o-Nitropiperonal Synonym
- 4,5-(Methylenedioxy)-2-nitrobenzaldehyde Synonym
- 3,4-(Methylenedioxy)-6-nitrobenzaldehyde Synonym
- 6-Nitrobenzo[1,3]dioxole-5-carboxaldehyde Synonym
- NSC 40550 Synonym
- NSC 66217 Synonym
- 6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde Synonym
- 6-Nitro-2H-1,3-benzodioxole-5-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.13 g/mol | CAS Common Chemistry |
| 195.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=2OCOC2C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NRZWECORTTWSEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 6-Nitro-1,3-benzodioxole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 1.136 | RDKit |
| Molar Refractivity | 44.60690000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 195.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 195.13 g/mol. Edit any field — others recompute live.
