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Molecule
4-Hydroxy-3,5-Dimethoxybenzamide
CAS: 3086-72-4 · C9H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3086-72-4
- Molecular Formula
- C9H11NO4
- Molecular Mass
- 197.19 g/mol
Identifiers
CAS Registry Number
3086-72-4
SMILES
COc1cc(C(=N)O)cc(OC)c1O
InChI Key
XWMSEZHMHBQVLE-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO4/c1-13-6-3-5(9(10)12)4-7(14-2)8(6)11/h3-4,11H,1-2H3,(H2,10,12)
Names and Synonyms
- 4-Hydroxy-3,5-Dimethoxybenzamide Synonym
- Benzamide, 4-hydroxy-3,5-dimethoxy- Synonym
- 4-Hydroxy-3,5-dimethoxybenzamide Synonym
- Syringamide Synonym
- NSC 164893 Synonym
- 3,5-Dimethoxy-4-hydroxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.19 g/mol | CAS Common Chemistry |
| 197.18999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(OC)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO4/c1-13-6-3-5(9(10)12)4-7(14-2)8(6)11/h3-4,11H,1-2H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XWMSEZHMHBQVLE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-185 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Hydroxy-3,5-dimethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.77000000000001 Ų | RDKit |
| 82.77 Ų | RDKit | |
| LogP | 1.29277 | RDKit |
| 1.2928 | RDKit | |
| Molar Refractivity | 50.668300000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 197.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 197.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO4.
