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Molecule
3,4-Methylenedioxy-6-Nitrocinnamic Acid
CAS: 6315-90-8 · C10H7NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6315-90-8
- Molecular Formula
- C10H7NO6
- Molecular Mass
- 237.17 g/mol
Identifiers
CAS Registry Number
6315-90-8
SMILES
O=C(O)C=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChI Key
GJAIAEVUUHUHTE-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,4-Methylenedioxy-6-Nitrocinnamic Acid Systematic Name
- 2-Propenoic acid, 3-(6-nitro-1,3-benzodioxol-5-yl)- Synonym
- Cinnamic acid, 4,5-(methylenedioxy)-2-nitro- Synonym
- 3-(6-Nitro-1,3-benzodioxol-5-yl)-2-propenoic acid Synonym
- 3-(4,5-Methylenedioxy-2-nitrophenyl)acrylic acid Synonym
- 3,4-Methylenedioxy-6-nitrocinnamic acid Synonym
- NSC 21034 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.17 g/mol | CAS Common Chemistry |
| 237.16699999999997 g/mol | RDKit | |
| 237.167 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 |
| 94.06 Ų | chempirical lib | |
| LogP | 1.4213 | RDKit |
| Molar Refractivity | 55.88920000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 237.027336944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 237.17 g/mol. Edit any field — others recompute live.
