Back to Search
Molecule
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
Identifiers
CAS Registry Number
55804-65-4
SMILES
O=C(O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChI Key
KCDCNGXPPGQERR-UHFFFAOYSA-N
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)
Names and Synonyms
- Coumarin 343 Synonym
- 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid, 2,3,6,7-tetrahydro-11-oxo- Synonym
- 2,3,6,7-Tetrahydro-11-oxo-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizine-10-carboxylic acid Synonym
- Coumarin 519 Synonym
- Coumarin 343 Synonym
- Coumarine 343 Synonym
- C 343 Synonym
- 11-Oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid Synonym
- 10-Oxo-2,3,5,6-tetrahydro-1H,4H,10H-11-oxa-3a-aza-benzo[de]anthracene-9-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.30 g/mol | CAS Common Chemistry |
| 285.29900000000004 g/mol | RDKit | |
| 285.299 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 |
| 70.75 Ų | RDKit | |
| 66.61 Ų | chempirical lib | |
| LogP | 2.1900000000000004 | RDKit |
| 2.19 | RDKit | |
| Molar Refractivity | 78.29830000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 285.10010796 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.
External Resources
Convert
Quick conversion
MW = 285.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15NO4.
