6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile

C13H16N2O3 — CID 19115006

IUPAC6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)CC(C)C)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)5-10(16)11-8(3)9(6-14)12(17)15(4)13(11)18/h7,18H,5H2,1-4H3
InChIKeyOCHPXRAOILWQGL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.50
Rot. Bonds3

About 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile

6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 19115006) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile
PubChem CID19115006
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C(=O)CC(C)C)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)5-10(16)11-8(3)9(6-14)12(17)15(4)13(11)18/h7,18H,5H2,1-4H3
InChIKeyOCHPXRAOILWQGL-UHFFFAOYSA-N
XLogP1.50
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile (CID 19115006) is 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile is Cc1c(C(=O)CC(C)C)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is OCHPXRAOILWQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)5-10(16)11-8(3)9(6-14)12(17)15(4)13(11)18/h7,18H,5H2,1-4H3.
What are the key properties of 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile?
6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-dimethyl-5-(3-methylbutanoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19115006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).