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Molecule
3-Piperidinecarboxamide
CAS: 4138-26-5 · C6H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4138-26-5
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.17 g/mol
Identifiers
CAS Registry Number
4138-26-5
SMILES
N=C(O)C1CCCNC1
InChI Key
BVOCPVIXARZNQN-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)
Names and Synonyms
- 3-Piperidinecarboxamide Systematic Name
- 3-Piperidinecarboxamide Synonym
- Nipecotamide Synonym
- Nipecotic acid amide Synonym
- 3-Carbamoylpiperidine Synonym
- 3-(Aminocarbonyl)piperidine Synonym
- TK 523 Synonym
- NSC 523303 Synonym
- Piperidine-3-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.17 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BVOCPVIXARZNQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C | CAS Common Chemistry |
| Name | 3-Piperidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 0.5212699999999999 | RDKit |
| 0.5213 | RDKit | |
| Molar Refractivity | 35.9492 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
| Boiling Point | 149-160 °C @ 0.3-0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 128.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
