1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile

C₁₂H₁₄N₂O₂ — CID 50888715

About 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50888715) has the molecular formula C₁₂H₁₄N₂O₂ and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
• PubChem CID: 50888715
• Molecular Formula: C₁₂H₁₄N₂O₂
• Molecular Weight: 218.26 g/mol
• Exact Mass: 218.11
• IUPAC Name: 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
• SMILES: C=CCc1c(C)c(C#N)c(=O)n(CC)c1O
• InChI: InChI=1S/C12H14N2O2/c1-4-6-9-8(3)10(7-13)12(16)14(5-2)11(9)15/h4,15H,1,5-6H2,2-3H3
• InChIKey: QPIZGXPBZVCMBM-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.26
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?

The IUPAC name of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile (CID 50888715) is 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile.

What is the SMILES notation for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?

The canonical SMILES for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is C=CCc1c(C)c(C#N)c(=O)n(CC)c1O.

What is the InChIKey of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?

The InChIKey is QPIZGXPBZVCMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-4-6-9-8(3)10(7-13)12(16)14(5-2)11(9)15/h4,15H,1,5-6H2,2-3H3.

What are the key properties of 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile?

1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50888715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50888715 — identifiers, structure, computed properties (public domain)

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