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Molecule
Metyrapone
CAS: 54-36-4 · C14H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-36-4
- Molecular Formula
- C14H14N2O
- Molecular Mass
- 226.28 g/mol
Identifiers
CAS Registry Number
54-36-4
SMILES
CC(C)(C(=O)c1cccnc1)c1cccnc1
InChI Key
FJLBFSROUSIWMA-UHFFFAOYSA-N
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
Names and Synonyms
- Metyrapone Common Name
- 1-Propanone, 2-methyl-1,2-di-3-pyridinyl- Synonym
- 1-Propanone, 2-methyl-1,2-di-3-pyridyl- Synonym
- 2-Methyl-1,2-di-3-pyridinyl-1-propanone Synonym
- 1,2-Bis(3-pyridyl)-2-methyl-1-propanone Synonym
- Mepyrapone Synonym
- Methapyrapone Synonym
- Methopirapone Synonym
- Methopyrapone Synonym
- Methopyrinine Synonym
- 2-Methyl-1,2-bis(3-pyridyl)-1-propanone Synonym
- 2-Methyl-1,2-di(β-pyridyl)-1-propanone Synonym
- 2-Methyl-1,2-di-3-pyridyl-1-propanone Synonym
- Metopirone Synonym
- Metopyrone Synonym
- Metyrapone Synonym
- Su 4885 Synonym
- Metopiron Synonym
- Metyrapon Synonym
- Methopyrone Synonym
- Methbipyranone Synonym
- Metroprione Synonym
- NSC 25265 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.28 g/mol | CAS Common Chemistry |
| 226.279 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 |
| 41.79 Ų | chempirical lib | |
| LogP | 2.637100000000001 | RDKit |
| 2.6371 | RDKit | |
| Molar Refractivity | 65.83050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 226.110613068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 226.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H14N2O.
