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Metyrapone
CAS: 54-36-4 | C14H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54-36-4
Molecular Formula:
C14H14N2O
Molecular Mass:
226.28 g/mol
Names and Synonyms:
Metyrapone
1-Propanone, 2-methyl-1,2-di-3-pyridinyl-
1-Propanone, 2-methyl-1,2-di-3-pyridyl-
2-Methyl-1,2-di-3-pyridinyl-1-propanone
1,2-Bis(3-pyridyl)-2-methyl-1-propanone
Mepyrapone
Methapyrapone
Methopirapone
Methopyrapone
Methopyrinine
2-Methyl-1,2-bis(3-pyridyl)-1-propanone
2-Methyl-1,2-di(β-pyridyl)-1-propanone
2-Methyl-1,2-di-3-pyridyl-1-propanone
Metopirone
Metopyrone
Metyrapone
Su 4885
Metopiron
Metyrapon
Methopyrone
Methbipyranone
Metroprione
NSC 25265
Identifiers:
SMILES:
CC(C)(C(=O)c1cccnc1)c1cccnc1
InChI:
InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
Key Properties
Melting Point
50-51 °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 | 226.28 g/mol | CAS Common Chemistry |
| 226.279 g/mol | RDKit | |
| 226.110613068 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=NC=CC1)C(C=2C=NC=CC2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | Metyrapone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.85 Ų | RDKit |
| LogP | 2.637100000000001 | RDKit |
| Molar Refractivity | 65.83050000000004 | RDKit |
