Back to Search
Nipecotic Acid
CAS: 60252-41-7 | C6H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60252-41-7
Molecular Formula:
C6H11NO2
Molecular Weight:
129.15900000000002 g/mol
Names and Synonyms:
Nipecotic Acid
3-Piperidinecarboxylic acid
Nipecotic acid
Hexahydronicotinic acid
3-Carboxypiperidine
(±)-Nipecotic acid
(±)-β-Homoproline
DL-Nipecotic acid
Identifiers:
SMILES:
O=C(O)C1CCCNC1
InChI:
InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 129.16 g/mol | Legacy Database |
cas-canonical-smile | O=C(O)C1CNCCC1 None | Legacy Database |
cas-inchi | InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9) None | Legacy Database |
cas-inchi-key | InChIKey=XJLSEXAGTJCILF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | 261 °C (decomp) None | Legacy Database |
cas-name | Nipecotic acid None | Legacy Database |
LogP | 0.07060000000000005 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 129.15900000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 129.078978592 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 49.33 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.229499999999994 | RDKit |