Back to Search
Molecule
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
Identifiers
CAS Registry Number
72432-10-1
SMILES
COc1ccc(C(=O)N2CCCC2=O)cc1
InChI Key
ZXNRTKGTQJPIJK-UHFFFAOYSA-N
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
Names and Synonyms
- Aniracetam Synonym
- 2-Pyrrolidinone, 1-(4-methoxybenzoyl)- Synonym
- 1-(4-Methoxybenzoyl)-2-pyrrolidinone Synonym
- Aniracetam Synonym
- Ro 13-5057/001 Synonym
- Ro 13-5057 Synonym
- Draganon Synonym
- Ro 13-3057 Synonym
- Sarpul Synonym
- Ampamet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999995 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.4578 | RDKit |
| 1.54 | chempirical lib | |
| Molar Refractivity | 58.271500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.089543276 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
Convert
Quick conversion
MW = 219.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO3.
2-Butyl-5-Nitrobenzofuran
CAS 133238-87-6
(4S)-3-(1-Oxopropyl)-4-Phenyl-2-Oxazolidinone
CAS 184363-66-4
1H-Indole-3-acetic acid, 5-methoxy-2-methyl-
CAS 2882-15-7
Ethyl 5-Methoxy-1H-Indole-2-Carboxylate
CAS 4792-58-9
Benzyl 3-Oxopyrrolidine-1-Carboxylate
CAS 130312-02-6
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-
CAS 5733-86-8
