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Molecule
Pyroquilon
CAS: 57369-32-1 · C11H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57369-32-1
- Molecular Formula
- C11H11NO
- Molecular Mass
- 173.22 g/mol
Identifiers
CAS Registry Number
57369-32-1
SMILES
O=C1CCc2cccc3c2N1CC3
InChI Key
XRJLAOUDSILTFT-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2
Names and Synonyms
- Pyroquilon Common Name
- CGA 49104 Synonym
- 4-Lilolidone Synonym
- 4H-Pyrrolo[3,2,1-ij]quinolin-4-one, 1,2,5,6-tetrahydro- Synonym
- 1,2,5,6-Tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one Synonym
- Pyroquilone Synonym
- Fongorene Synonym
- CG 114 Synonym
- Coratop Synonym
- Fungorene Synonym
- Pyroquilon Synonym
- 4-Oxo-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline Synonym
- 1,2,5,6-Tetrahydropyrrolo[3,2,1-ij]quinolin-4-one Synonym
- 5,6-Dihydro-1H-pyrrolo[3,2,1-ij]quinolin-4(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.22 g/mol | CAS Common Chemistry |
| 173.21499999999995 g/mol | RDKit | |
| 173.215 g/mol | RDKit | |
| Canonical SMILES | O=C1N2C=3C(=CC=CC3CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Pyroquilon | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.5219 | RDKit |
| Molar Refractivity | 50.82000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 173.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 173.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H11NO.
