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Molecule
(4As,7As)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine
CAS: 151213-40-0 · C7H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 151213-40-0
- Molecular Formula
- C7H14N2
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
151213-40-0
SMILES
C1CN[C@@H]2CNC[C@@H]2C1
InChI Key
KSCPLKVBWDOSAI-NKWVEPMBSA-N
InChI
InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m0/s1
Names and Synonyms
- (4As,7As)-Octahydro-1H-Pyrrolo[3,4-B]Pyridine Systematic Name
- 1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aS,7aS)- Synonym
- 1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aS-cis)- Synonym
- (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine Synonym
- (S,S)-2,8-Diazabicyclo[4.3.0]nonane Synonym
- (1S,6S)-2,8-Diazabicyclo[4.3.0]nonane Synonym
- (1S,6S)-cis-2,8-Diazabicyclo[4.3.0]nonane Synonym
- (4AS,7aS)-Octahydro-1H-pyrrole[3,4-b]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.203 g/mol | RDKit | |
| Canonical SMILES | N1CC2NCCCC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KSCPLKVBWDOSAI-NKWVEPMBSA-N | CAS Common Chemistry |
| Name | (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.04220000000000024 | RDKit |
| -0.0422 | RDKit | |
| Molar Refractivity | 37.3844 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 126.11569844799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2.
