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Coumarin 343
CAS: 55804-65-4 | C16H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55804-65-4
Molecular Formula:
C16H15NO4
Molecular Mass:
285.30 g/mol
Names and Synonyms:
Coumarin 343
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo-
2,3,6,7-Tetrahydro-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid
Coumarin 519
Coumarin 343
Coumarine 343
C 343
11-Oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
10-Oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChI:
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
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 | 285.30 g/mol | CAS Common Chemistry |
| 285.29900000000004 g/mol | RDKit | |
| 285.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=C3C4=C(C2OC1=O)CCCN4CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KCDCNGXPPGQERR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Coumarin 343 | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.74999999999999 Ų | RDKit |
| LogP | 2.1900000000000004 | RDKit |
| Molar Refractivity | 78.29830000000003 | RDKit |
