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Molecule
Rel-(3Ar,7As)-Octahydro-1H-Isoindole
CAS: 1470-99-1 · C8H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1470-99-1
- Molecular Formula
- C8H15N
- Molecular Mass
- 125.21 g/mol
Identifiers
CAS Registry Number
1470-99-1
SMILES
C1CC[C@H]2CNC[C@H]2C1
InChI Key
ODSNARDHJFFSRH-OCAPTIKFNA-N
InChI
InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+
Names and Synonyms
- Rel-(3Ar,7As)-Octahydro-1H-Isoindole Systematic Name
- 1H-Isoindole, octahydro-, (3aR,7aS)-rel- Synonym
- Isoindoline, hexahydro-, cis- Synonym
- 1H-Isoindole, octahydro-, cis- Synonym
- rel-(3aR,7aS)-Octahydro-1H-isoindole Synonym
- cis-Octahydroisoindole Synonym
- cis-Hexahydroisoindoline Synonym
- cis-Octahydro-2H-isoindole Synonym
- cis-Octahydro-1H-isoindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.21 g/mol | CAS Common Chemistry |
| 125.215 g/mol | RDKit | |
| Canonical SMILES | N1CC2CCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2/t7-,8+ | CAS Common Chemistry |
| InChI Key | InChIKey=ODSNARDHJFFSRH-OCAPTIKFNA-N | CAS Common Chemistry |
| Name | rel-(3aR,7aS)-Octahydro-1H-isoindole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.396 | RDKit |
| Molar Refractivity | 38.3177 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.12044947999999 g/mol | RDKit |
| Boiling Point | 96 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
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| 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 = 125.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15N.
