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3,4-Methylenedioxy-6-Nitrocinnamic Acid
CAS: 6315-90-8 | C10H7NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6315-90-8
Molecular Formula:
C10H7NO6
Molecular Mass:
237.17 g/mol
Names and Synonyms:
3,4-Methylenedioxy-6-Nitrocinnamic Acid
2-Propenoic acid, 3-(6-nitro-1,3-benzodioxol-5-yl)-
Cinnamic acid, 4,5-(methylenedioxy)-2-nitro-
3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid
3-(4,5-Methylenedioxy-2-nitrophenyl)acrylic acid
3,4-Methylenedioxy-6-nitrocinnamic acid
NSC 21034
Identifiers:
SMILES:
O=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChI:
InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13)
Key Properties
Melting Point
273-275 °C (decomp)
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 | 237.17 g/mol | CAS Common Chemistry |
| 237.16699999999997 g/mol | RDKit | |
| 237.027336944 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=2OCOC2C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO6/c12-10(13)2-1-6-3-8-9(17-5-16-8)4-7(6)11(14)15/h1-4H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GJAIAEVUUHUHTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 273-275 °C (decomp) | CAS Common Chemistry |
| Name | 3,4-Methylenedioxy-6-nitrocinnamic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.9 Ų | RDKit |
| LogP | 1.4213 | RDKit |
| Molar Refractivity | 55.88920000000002 | RDKit |
