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Molecule
Benzoic Acid, 4-(Acetylamino)-2-Methoxy-, Methyl Ester
CAS: 4093-29-2 · C11H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4093-29-2
- Molecular Formula
- C11H13NO4
- Molecular Mass
- 223.23 g/mol
Identifiers
CAS Registry Number
4093-29-2
SMILES
COC(=O)c1ccc(N=C(C)O)cc1OC
InChI Key
OERVVBDWGVOBIS-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
Names and Synonyms
- Benzoic Acid, 4-(Acetylamino)-2-Methoxy-, Methyl Ester Systematic Name
- Benzoic acid, 4-(acetylamino)-2-methoxy-, methyl ester Synonym
- o-Anisic acid, 4-acetamido-, methyl ester Synonym
- 4-Acetamido-2-methoxybenzoic acid, methyl ester Synonym
- Methyl 4-acetamido-2-methoxybenzoate Synonym
- Methyl 4-acetylamino-2-methoxybenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.23 g/mol | CAS Common Chemistry |
| 223.22799999999998 g/mol | RDKit | |
| 223.228 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1OC)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=OERVVBDWGVOBIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-(acetylamino)-2-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.0897 | RDKit |
| Molar Refractivity | 59.73130000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 223.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 223.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO4.
