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Molecule
7-Ethylamino-4,6-Dimethylcoumarin
CAS: 26078-25-1 · C13H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26078-25-1
- Molecular Formula
- C13H15NO2
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
26078-25-1
SMILES
CCNc1cc2oc(=O)cc(C)c2cc1C
InChI Key
QZXAEJGHNXJTSE-UHFFFAOYSA-N
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
Names and Synonyms
- 7-Ethylamino-4,6-Dimethylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 7-(ethylamino)-4,6-dimethyl- Synonym
- Coumarin, 7-(ethylamino)-4,6-dimethyl- Synonym
- 7-(Ethylamino)-4,6-dimethyl-2H-1-benzopyran-2-one Synonym
- 7-Ethylamino-4,6-dimethylcoumarin Synonym
- 4,6-Dimethyl-7-(ethylamino)coumarin Synonym
- Coumarin 2 Synonym
- Coumarin 450 Synonym
- NSC 93963 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.26799999999997 g/mol | RDKit | |
| 217.268 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 |
| 38.33 Ų | chempirical lib | |
| LogP | 2.841640000000001 | RDKit |
| 2.8416 | RDKit | |
| Molar Refractivity | 66.12170000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 217.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO2.
