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Molecule
1-Formylisonipecotic Acid
CAS: 84163-42-8 · C7H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84163-42-8
- Molecular Formula
- C7H11NO3
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
84163-42-8
SMILES
O=CN1CCC(C(=O)O)CC1
InChI Key
IZNTWTMLHCGAJU-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c9-5-8-3-1-6(2-4-8)7(10)11/h5-6H,1-4H2,(H,10,11)
Names and Synonyms
- 1-Formylisonipecotic Acid Systematic Name
- 4-Piperidinecarboxylic acid, 1-formyl- Synonym
- Isonipecotic acid, 1-formyl- Synonym
- 1-Formyl-4-piperidinecarboxylic acid Synonym
- 1-Formylisonipecotic acid Synonym
- N-Formylisonipecotic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.16899999999998 g/mol | RDKit | |
| 157.169 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 |
| 57.38 Ų | chempirical lib | |
| LogP | -0.06059999999999999 | RDKit |
| -0.0606 | RDKit | |
| Molar Refractivity | 37.9968 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 157.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
External Resources
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MW = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11NO3.
