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7-Ethylamino-4,6-Dimethylcoumarin
CAS: 26078-25-1 | C13H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26078-25-1
Molecular Formula:
C13H15NO2
Molecular Mass:
217.27 g/mol
Names and Synonyms:
7-Ethylamino-4,6-Dimethylcoumarin
2H-1-Benzopyran-2-one, 7-(ethylamino)-4,6-dimethyl-
Coumarin, 7-(ethylamino)-4,6-dimethyl-
7-(Ethylamino)-4,6-dimethyl-2H-1-benzopyran-2-one
7-Ethylamino-4,6-dimethylcoumarin
4,6-Dimethyl-7-(ethylamino)coumarin
Coumarin 2
Coumarin 450
NSC 93963
Identifiers:
SMILES:
CCNc1cc2oc(=O)cc(C)c2cc1C
InChI:
InChI=1S/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999997 g/mol | RDKit | |
| 217.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(NCC)C(=CC2C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO2/c1-4-14-11-7-12-10(5-9(11)3)8(2)6-13(15)16-12/h5-7,14H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZXAEJGHNXJTSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Ethylamino-4,6-dimethylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.24 Ų | RDKit |
| LogP | 2.841640000000001 | RDKit |
| Molar Refractivity | 66.12170000000002 | RDKit |
