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Molecule
Lysergol
CAS: 602-85-7 · C16H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 602-85-7
- Molecular Formula
- C16H18N2O
- Molecular Mass
- 254.33 g/mol
Identifiers
CAS Registry Number
602-85-7
SMILES
CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChI Key
BIXJFIJYBLJTMK-MEBBXXQBSA-N
InChI
InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1
Names and Synonyms
- Lysergol Synonym
- Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8β)- Synonym
- Ergoline-8β-methanol, 9,10-didehydro-6-methyl- Synonym
- Lysergol Synonym
- Indolo[4,3-fg]quinoline, ergoline-8-methanol deriv. Synonym
- (8β)-9,10-Didehydro-6-methylergoline-8-methanol Synonym
- NSC 196867 Synonym
- (+)-Lysergol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.33 g/mol | CAS Common Chemistry |
| 254.333 g/mol | RDKit | |
| 255.341 g/mol | chempirical lib | |
| Canonical SMILES | OCC1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIXJFIJYBLJTMK-MEBBXXQBSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Lysergol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.26 Ų | RDKit |
| LogP | 2.0298999999999996 | RDKit |
| 2.0299 | RDKit | |
| Molar Refractivity | 76.97350000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 254.141913196 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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20
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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 = 254.33 g/mol. Edit any field — others recompute live.
