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Molecule
3,4,5-Trimethoxybenzamide
CAS: 3086-62-2 · C10H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3086-62-2
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
3086-62-2
SMILES
COc1cc(C(=N)O)cc(OC)c1OC
InChI Key
GGNMTJKRHHLJHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)
Names and Synonyms
- 3,4,5-Trimethoxybenzamide Synonym
- Benzamide, 3,4,5-trimethoxy- Synonym
- 3,4,5-Trimethoxybenzamide Synonym
- NSC 16947 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999996 g/mol | RDKit | |
| 211.217 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC(OC)=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GGNMTJKRHHLJHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-177 °C | CAS Common Chemistry |
| Name | 3,4,5-Trimethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.77000000000001 Ų | RDKit |
| 71.77 Ų | RDKit | |
| LogP | 1.59577 | RDKit |
| 1.5958 | RDKit | |
| Molar Refractivity | 55.55550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 211.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 211.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO4.
