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2,3,6,7,10,11-Hexahydro-1H,5H-Cyclopenta[3,4][1]Benzopyrano[6,7,8-Ij]Quinolizin-12(9H)-One
CAS: 41175-45-5 | C18H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41175-45-5
Molecular Formula:
C18H19NO2
Molecular Mass:
281.36 g/mol
Names and Synonyms:
2,3,6,7,10,11-Hexahydro-1H,5H-Cyclopenta[3,4][1]Benzopyrano[6,7,8-Ij]Quinolizin-12(9H)-One
1H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro-
2,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one
Coumarin 106
Coumarin 478
NSC 290434
Identifiers:
SMILES:
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3
InChI:
InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2
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 | 281.36 g/mol | CAS Common Chemistry |
| 281.35499999999996 g/mol | RDKit | |
| 281.14157884800005 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C3C4=C2CCCN4CCC3)C5=C1CCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLSRPENMALNOFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.45 Ų | RDKit |
| LogP | 2.980500000000001 | RDKit |
| Molar Refractivity | 83.36400000000003 | RDKit |
