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Molecule
Methyl N,N-Dimethylanthranilate
CAS: 10072-05-6 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10072-05-6
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
10072-05-6
SMILES
COC(=O)c1ccccc1N(C)C
InChI Key
ZCNSBHAIPOWHJE-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3
Names and Synonyms
- Methyl N,N-Dimethylanthranilate Synonym
- Benzoic acid, 2-(dimethylamino)-, methyl ester Synonym
- Anthranilic acid, N,N-dimethyl-, methyl ester Synonym
- Methyl N,N-dimethylanthranilate Synonym
- Methyl o-(dimethylamino)benzoate Synonym
- Methyl 2-(dimethylamino)benzoate Synonym
- NSC 97545 Synonym
- N,N-Dimethylanthranilic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-11(2)9-7-5-4-6-8(9)10(12)13-3/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCNSBHAIPOWHJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl N,N-dimethylanthranilate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 1.5392 | RDKit |
| 1.59 | chempirical lib | |
| Molar Refractivity | 52.108500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 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.
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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
