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Molecule
2-(4-Formyl-2-Methoxyphenoxy)Acetamide
CAS: 186685-89-2 · C10H11NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186685-89-2
- Molecular Formula
- C10H11NO4
- Molecular Mass
- 209.20 g/mol
Identifiers
CAS Registry Number
186685-89-2
SMILES
COc1cc(C=O)ccc1OCC(=N)O
InChI Key
VGHIVGWATFYZKU-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13)
Names and Synonyms
- 2-(4-Formyl-2-Methoxyphenoxy)Acetamide Systematic Name
- Acetamide, 2-(4-formyl-2-methoxyphenoxy)- Synonym
- 2-(4-Formyl-2-methoxyphenoxy)acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.20 g/mol | CAS Common Chemistry |
| 209.20099999999996 g/mol | RDKit | |
| 209.201 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OCC(=O)N)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VGHIVGWATFYZKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-85 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-(4-Formyl-2-methoxyphenoxy)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.61 Ų | RDKit |
| LogP | 1.42177 | RDKit |
| 1.4218 | RDKit | |
| Molar Refractivity | 54.23200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 209.068807832 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 = 209.20 g/mol. Edit any field — others recompute live.
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