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Aniracetam
CAS: 72432-10-1 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72432-10-1
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
Aniracetam
2-Pyrrolidinone, 1-(4-methoxybenzoyl)-
1-(4-Methoxybenzoyl)-2-pyrrolidinone
Aniracetam
Ro 13-5057/001
Ro 13-5057
Draganon
Ro 13-3057
Sarpul
Ampamet
Identifiers:
SMILES:
COc1ccc(C(=O)N2CCCC2=O)cc1
InChI:
InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
Key Properties
Melting Point
121-122 °C
CAS Common Chemistry
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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999995 g/mol | RDKit | |
| 219.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(OC)C=C1)N2C(=O)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | Aniracetam | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.4578 | RDKit |
| Molar Refractivity | 58.271500000000024 | RDKit |
