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Molecule
N-Nitrosoanatabine
CAS: 71267-22-6 · C10H11N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71267-22-6
- Molecular Formula
- C10H11N3O
- Molecular Mass
- 189.22 g/mol
Identifiers
CAS Registry Number
71267-22-6
SMILES
O=NN1CC=CC[C@H]1c1cccnc1
InChI Key
ZJOFAFWTOKDIFH-JTQLQIEISA-N
InChI
InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1
Names and Synonyms
- N-Nitrosoanatabine Synonym
- 2,3′-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-, (2S)- Synonym
- 2,3′-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-, (S)- Synonym
- (2S)-1,2,3,6-Tetrahydro-1-nitroso-2,3′-bipyridine Synonym
- N′-Nitrosoanatabine Synonym
- N-Nitrosoanatabine Synonym
- NAT Synonym
- (S)-N′-Nitrosoanatabine Synonym
- 3-[(2S)-1-Nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.22 g/mol | CAS Common Chemistry |
| 189.21800000000002 g/mol | RDKit | |
| 189.218 g/mol | RDKit | |
| Canonical SMILES | O=NN1CC=CCC1C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJOFAFWTOKDIFH-JTQLQIEISA-N | CAS Common Chemistry |
| Name | N-Nitrosoanatabine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 45.56 Ų | RDKit |
| 44.8 Ų | chempirical lib | |
| LogP | 2.0660000000000003 | RDKit |
| 2.066 | RDKit | |
| Molar Refractivity | 53.236000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 189.090211972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 189.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N3O.
