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Molecule
Nortropine
CAS: 538-09-0 · C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 538-09-0
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
538-09-0
SMILES
O[C@H]1C[C@H]2CC[C@@H](C1)N2
InChI Key
YYMCYJLIYNNOMK-ZMONIFLSNA-N
InChI
InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
Names and Synonyms
- Nortropine Synonym
- 8-Azabicyclo[3.2.1]octan-3-ol, (3-endo)- Synonym
- Nortropine Synonym
- 1αH,5αH-Nortropan-3α-ol Synonym
- 8-Azabicyclo[3.2.1]octan-3-ol, endo- Synonym
- (3-endo)-8-Azabicyclo[3.2.1]octan-3-ol Synonym
- Tropigenine Synonym
- Tropigenin Synonym
- Nortropin Synonym
- Nortropenol Synonym
- NSC 72850 Synonym
- N-Demethyltropine Synonym
- endo-8-Azabicyclo[3.2.1]octan-3-ol Synonym
- 3α-Nortropanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.187 g/mol | RDKit | |
| Canonical SMILES | OC1CC2NC(CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+ | CAS Common Chemistry |
| InChI Key | InChIKey=YYMCYJLIYNNOMK-ZMONIFLSNA-N | CAS Common Chemistry |
| Melting Point | 161 °C | CAS Common Chemistry |
| Name | Nortropine | 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 | 32.26 Ų | RDKit |
| LogP | 0.2616999999999999 | RDKit |
| 0.2617 | RDKit | |
| Molar Refractivity | 35.18649999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 127.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
