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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
Names and Synonyms:
N-Nitrosoanatabine
2,3′-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-, (2S)-
2,3′-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-, (S)-
(2S)-1,2,3,6-Tetrahydro-1-nitroso-2,3′-bipyridine
N′-Nitrosoanatabine
N-Nitrosoanatabine
NAT
(S)-N′-Nitrosoanatabine
3-[(2S)-1-Nitroso-1,2,3,6-tetrahydropyridin-2-yl]pyridine
Identifiers:
SMILES:
O=NN1CC=CC[C@H]1c1cccnc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.22 g/mol | CAS Common Chemistry |
| 189.21800000000002 g/mol | RDKit | |
| 189.090211972 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 |
| LogP | 2.0660000000000003 | RDKit |
| Molar Refractivity | 53.236000000000026 | RDKit |
