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Molecule
2,5-Dimethoxy-3-Nitrobenzoic Acid
CAS: 17894-26-7 · C9H9NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17894-26-7
- Molecular Formula
- C9H9NO6
- Molecular Mass
- 227.17 g/mol
Identifiers
CAS Registry Number
17894-26-7
SMILES
COc1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
InChI Key
QCJROOYLFVYZEP-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
Names and Synonyms
- 2,5-Dimethoxy-3-Nitrobenzoic Acid Synonym
- Benzoic acid, 2,5-dimethoxy-3-nitro- Synonym
- 2,5-Dimethoxy-3-nitrobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.17 g/mol | CAS Common Chemistry |
| 227.17199999999997 g/mol | RDKit | |
| 227.172 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=CC(=C1OC)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO6/c1-15-5-3-6(9(11)12)8(16-2)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QCJROOYLFVYZEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C | CAS Common Chemistry |
| Name | 2,5-Dimethoxy-3-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.9 Ų | RDKit |
| 94.06 Ų | chempirical lib | |
| LogP | 1.3101999999999998 | RDKit |
| 1.3102 | RDKit | |
| Molar Refractivity | 53.15970000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 227.042987008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 227.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO6.
