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Molecule
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
Identifiers
CAS Registry Number
41175-45-5
SMILES
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3
InChI Key
LLSRPENMALNOFW-UHFFFAOYSA-N
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
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 Systematic Name
- 1H,5H-Cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one, 2,3,6,7,10,11-hexahydro- Synonym
- 2,3,6,7,10,11-Hexahydro-1H,5H-cyclopenta[3,4][1]benzopyrano[6,7,8-ij]quinolizin-12(9H)-one Synonym
- Coumarin 106 Synonym
- Coumarin 478 Synonym
- NSC 290434 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.36 g/mol | CAS Common Chemistry |
| 281.35499999999996 g/mol | RDKit | |
| 281.355 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 |
| 2.9805 | RDKit | |
| Molar Refractivity | 83.36400000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 281.14157884800005 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 281.36 g/mol. Edit any field — others recompute live.
