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Molecule
Gabapentin
CAS: 60142-96-3 · C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60142-96-3
- Molecular Formula
- C9H17NO2
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
60142-96-3
SMILES
NCC1(CC(=O)O)CCCCC1
InChI Key
UGJMXCAKCUNAIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
Names and Synonyms
- Gabapentin Synonym
- Cyclohexaneacetic acid, 1-(aminomethyl)- Synonym
- 1-(Aminomethyl)cyclohexaneacetic acid Synonym
- Gabapentin Synonym
- CI 945 Synonym
- Go 3450 Synonym
- GOE 2450 Synonym
- Neurontin Synonym
- GOE 3450 Synonym
- Gabapen Synonym
- Bexal Synonym
- Gabamox Synonym
- Generis Synonym
- 2-[1-(Aminomethyl)cyclohexyl]acetic acid Synonym
- Conventin Synonym
- Neuronyin Synonym
- Neuril Synonym
- Convalis Synonym
- Gabarone Synonym
- Gralise Synonym
- Nupentin Synonym
- Fanatrex Synonym
- Sigma G 154 Synonym
- (1-Aminomethyl-cyclohexyl)-acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999992 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CN)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-166 °C | CAS Common Chemistry |
| Name | Gabapentin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.3702999999999994 | RDKit |
| 1.3703 | RDKit | |
| Molar Refractivity | 46.82520000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.125928784 g/mol | RDKit |
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 = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
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Ethyl 1-Methyl-2-Piperidinecarboxylate
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