Chemical substance record

Metyrapone

54-36-4C₁₄H₁₄N₂O226.279 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An aromatic ketone that is 3,3-dimethylbutan-2-one in which the methyl groups at positions 1 and 4 are replaced by pyridin-3-yl groups. A steroid 11β-monooxygenase (EC 1.14.15.4) inhibitor, it is used in the diagnosis of adrenal insufficiency. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	54-36-4	ChEBI ↗
Molecular formula	C₁₄H₁₄N₂O	ChEBI ↗
Molar mass	226.279 g/mol	ChEBI ↗
Monoisotopic mass	226.11061 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:44241	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	226.27 g/mol	PubChem ↗
Exact mass	226.110613074 Da	PubChem ↗
Computed XLogP	2	PubChem ↗
Topological polar surface area (Å²)	42.9	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	3	PubChem ↗
Rotatable bonds	3	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

metyrapone

IUPAC name

2-methyl-1,2-dipyridin-3-ylpropan-1-one

InChIKey

FJLBFSROUSIWMA-UHFFFAOYSA-N

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

Names & synonyms

2-methyl-1,2-dipyridin-3-ylpropan-1-onemetiraponaMetopironMetopironemetyraponum

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

aromatic ketoneChEBI parent class · 76224 ↗

ketone organic molecular entity

Roles recorded in ChEBI

diagnostic agentantimetaboliteantidepressantEC 1.14.15.4 (steroid 11beta-monooxygenase) inhibitor

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00441932 mol

Uses 226.279 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 14 atoms

74.31%

N

Nitrogen · 2 atoms

12.38%

O

Oxygen · 1 atom

7.07%

H

Hydrogen · 14 atoms

6.24%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

US2966493 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:44241

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 4174 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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