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Methylone
CAS: 186028-79-5 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
186028-79-5
Molecular Formula:
C11H13NO3
Molecular Mass:
207.23 g/mol
Names and Synonyms:
Methylone
1-Propanone, 1-(1,3-benzodioxol-5-yl)-2-(methylamino)-
1-(1,3-Benzodioxol-5-yl)-2-(methylamino)-1-propanone
Methylone
2-Methylamino-1-(3,4-methylenedioxyphenyl)propan-1-one
3,4-Methylenedioxy-N-methylcathinone
MDMC
1-(2H-1,3-Benzodioxol-5-yl)-2-(methylamino)propan-1-one
Identifiers:
SMILES:
CNC(C)C(=O)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
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 | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999996 g/mol | RDKit | |
| 207.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C2OCOC2=C1)C(NC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VKEQBMCRQDSRET-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methylone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.56 Ų | RDKit |
| LogP | 1.2058999999999997 | RDKit |
| Molar Refractivity | 55.41720000000004 | RDKit |
