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Molecule
Coumarin 334
CAS: 55804-67-6 · C17H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55804-67-6
- Molecular Formula
- C17H17NO3
- Molecular Mass
- 283.33 g/mol
Identifiers
CAS Registry Number
55804-67-6
SMILES
CC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChI Key
JBPCDMSEJVCNGV-UHFFFAOYSA-N
InChI
InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3
Names and Synonyms
- Coumarin 334 Synonym
- 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-acetyl-2,3,6,7-tetrahydro- Synonym
- 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one Synonym
- Coumarin 334 Synonym
- Coumarin 521 Synonym
- C 334 Synonym
- NSC 369287 Synonym
- CM 334 Synonym
- 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-1-benzopyrano[6,7,8-ij]quinolizin-11-one Synonym
- 10-Acetyl-2,3,6,7-tetrahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11(5H)-one Synonym
- 10-Acetyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.33 g/mol | CAS Common Chemistry |
| 283.327 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C1C(=O)C)C=C3C4=C2CCCN4CCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO3/c1-10(19)14-9-12-8-11-4-2-6-18-7-3-5-13(15(11)18)16(12)21-17(14)20/h8-9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBPCDMSEJVCNGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-182 °C | CAS Common Chemistry |
| Name | Coumarin 334 | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.52 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 2.694400000000001 | RDKit |
| 2.6944 | RDKit | |
| 2.64 | chempirical lib | |
| Molar Refractivity | 81.34350000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 283.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 283.33 g/mol. Edit any field — others recompute live.
