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Molecule
6,7-Dihydro-5H-Cyclopenta[B]Pyridine
CAS: 533-37-9 · C8H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-37-9
- Molecular Formula
- C8H9N
- Molecular Mass
- 119.17 g/mol
Identifiers
CAS Registry Number
533-37-9
SMILES
c1cnc2c(c1)CCC2
InChI Key
KRNSYSYRLQDHDK-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2
Names and Synonyms
- 6,7-Dihydro-5H-Cyclopenta[B]Pyridine Synonym
- 5H-Cyclopenta[b]pyridine, 6,7-dihydro- Synonym
- 5H-1-Pyrindine, 6,7-dihydro- Synonym
- 6,7-Dihydro-5H-cyclopenta[b]pyridine Synonym
- Pyrindan Synonym
- 2,3-Cyclopentenopyridine Synonym
- 6,7-Dihydro-5H-pyrindine Synonym
- 6,7-Dihydro-5H-[1]pyrindine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.17 g/mol | CAS Common Chemistry |
| 119.16699999999999 g/mol | RDKit | |
| 119.167 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0359 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N=1C=CC=C2C1CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N/c1-3-7-4-2-6-9-8(7)5-1/h2,4,6H,1,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KRNSYSYRLQDHDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 6,7-Dihydro-5H-cyclopenta[b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 1.5703 | RDKit |
| 1.5 | chempirical lib | |
| Molar Refractivity | 36.26200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 119.073499288 g/mol | RDKit |
| Boiling Point | 90 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 119.17 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N.
