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Molecule
Quinuclidine
CAS: 100-76-5 · C7H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-76-5
- Molecular Formula
- C7H13N
- Molecular Mass
- 111.19 g/mol
Identifiers
CAS Registry Number
100-76-5
SMILES
C1CN2CCC1CC2
InChI Key
SBYHFKPVCBCYGV-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
Names and Synonyms
- Quinuclidine Common Name
- 1-Azabicyclo[2.2.2]octane Synonym
- Quinuclidine Synonym
- 1,4-Ethylenepiperidine Synonym
- 1,4-Ethanopiperidine Synonym
- ABCO Synonym
- NSC 168431 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.19 g/mol | CAS Common Chemistry |
| 111.18799999999999 g/mol | RDKit | |
| 111.188 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quinuclidine | CAS Common Chemistry |
| Canonical SMILES | N12CCC(CC1)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBYHFKPVCBCYGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Quinuclidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.1021 | RDKit |
| Molar Refractivity | 33.780999999999985 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 111.10479941599999 g/mol | RDKit |
| Boiling Point | 100-105 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
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 |
|---|
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 = 111.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N.
