Methohexital

C₁₄H₁₈N₂O₃ — CID 9034

About Methohexital

Methohexital (PubChem CID 9034) has the molecular formula C₁₄H₁₈N₂O₃ and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Methohexital
• PubChem CID: 9034
• Molecular Formula: C₁₄H₁₈N₂O₃
• Molecular Weight: 262.31 g/mol
• Exact Mass: 262.13
• IUPAC Name: 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
• InChI: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
• InChIKey: NZXKDOXHBHYTKP-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.31
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methohexital?

The IUPAC name of Methohexital (CID 9034) is 5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Methohexital?

The canonical SMILES for Methohexital is C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O.

What is the InChIKey of Methohexital?

The InChIKey is NZXKDOXHBHYTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19).

What are the key properties of Methohexital?

Methohexital has a molecular weight of 262.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methohexital is sourced from PubChem (CID 9034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 9034 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1748 — approved-drug record (CC BY-SA 4.0)

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