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1-Formylisonipecotic Acid
CAS: 84163-42-8 | C7H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84163-42-8
Molecular Formula:
C7H11NO3
Molecular Mass:
157.17 g/mol
Names and Synonyms:
1-Formylisonipecotic Acid
4-Piperidinecarboxylic acid, 1-formyl-
Isonipecotic acid, 1-formyl-
1-Formyl-4-piperidinecarboxylic acid
1-Formylisonipecotic acid
N-Formylisonipecotic acid
Identifiers:
SMILES:
O=CN1CCC(C(=O)O)CC1
InChI:
InChI=1S/C7H11NO3/c9-5-8-3-1-6(2-4-8)7(10)11/h5-6H,1-4H2,(H,10,11)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.073893212 g/mol | RDKit | |
| Canonical SMILES | O=CN1CCC(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3/c9-5-8-3-1-6(2-4-8)7(10)11/h5-6H,1-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IZNTWTMLHCGAJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Formylisonipecotic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | -0.06059999999999999 | RDKit |
| Molar Refractivity | 37.9968 | RDKit |
