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Molecule
Dmnb
CAS: 20357-25-9 · C9H9NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20357-25-9
- Molecular Formula
- C9H9NO5
- Molecular Mass
- 211.17 g/mol
Identifiers
CAS Registry Number
20357-25-9
SMILES
COc1cc(C=O)c([N+](=O)[O-])cc1OC
InChI Key
YWSPWKXREVSQCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3
Names and Synonyms
- Dmnb Synonym
- Benzaldehyde, 4,5-dimethoxy-2-nitro- Synonym
- Veratraldehyde, 6-nitro- Synonym
- 4,5-Dimethoxy-2-nitrobenzaldehyde Synonym
- 3,4-Dimethoxy-6-nitrobenzaldehyde Synonym
- 6-Nitroveratraldehyde Synonym
- 4-O-Methyl-6-nitrovanillin Synonym
- 2-Nitro-4,5-dimethoxybenzaldehyde Synonym
- NSC 65590 Synonym
- DMNB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.17 g/mol | CAS Common Chemistry |
| 211.17299999999997 g/mol | RDKit | |
| 211.173 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(OC)=C(OC)C=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YWSPWKXREVSQCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | DMNB | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.67 Ų | RDKit |
| 73.83 Ų | chempirical lib | |
| LogP | 1.4244999999999999 | RDKit |
| 1.4245 | RDKit | |
| Molar Refractivity | 51.587900000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 211.048072388 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 = 211.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO5.
