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Molecule
3,4-Dimethoxybenzamide
CAS: 1521-41-1 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1521-41-1
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
1521-41-1
SMILES
COc1ccc(C(=N)O)cc1OC
InChI Key
XNDZRGTVUVVHQT-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11)
Names and Synonyms
- 3,4-Dimethoxybenzamide Synonym
- Benzamide, 3,4-dimethoxy- Synonym
- Veratrimidic acid Synonym
- Veratramide Synonym
- 3,4-Dimethoxybenzamide Synonym
- SR 4191 Synonym
- NSC 370837 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XNDZRGTVUVVHQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxybenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.540000000000006 Ų | RDKit |
| 62.54 Ų | RDKit | |
| LogP | 1.58717 | RDKit |
| 1.5872 | RDKit | |
| Molar Refractivity | 49.00350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 181.19 g/mol. Edit any field — others recompute live.
Related
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