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

C12H14N2O2 — CID 50888715

IUPAC1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CC)c1O
InChIInChI=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
InChIKeyQPIZGXPBZVCMBM-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.48
Rot. Bonds3

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 Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
PubChem CID50888715
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-ethyl-6-hydroxy-4-methyl-2-oxo-5-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCc1c(C)c(C#N)c(=O)n(CC)c1O
InChIInChI=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
InChIKeyQPIZGXPBZVCMBM-UHFFFAOYSA-N
XLogP1.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).