1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

C16H22N2O3 — CID 19115405

IUPAC1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(CCCC)c1O
InChIInChI=1S/C16H22N2O3/c1-4-6-8-13(19)14-11(3)12(10-17)15(20)18(16(14)21)9-7-5-2/h21H,4-9H2,1-3H3
InChIKeyHNZUSMUZNPPTKP-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.91
Rot. Bonds7

About 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (PubChem CID 19115405) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
PubChem CID19115405
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(CCCC)c1O
InChIInChI=1S/C16H22N2O3/c1-4-6-8-13(19)14-11(3)12(10-17)15(20)18(16(14)21)9-7-5-2/h21H,4-9H2,1-3H3
InChIKeyHNZUSMUZNPPTKP-UHFFFAOYSA-N
XLogP2.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The IUPAC name of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (CID 19115405) is 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile is CCCCC(=O)c1c(C)c(C#N)c(=O)n(CCCC)c1O.
What is the InChIKey of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The InChIKey is HNZUSMUZNPPTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-6-8-13(19)14-11(3)12(10-17)15(20)18(16(14)21)9-7-5-2/h21H,4-9H2,1-3H3.
What are the key properties of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile has a molecular weight of 290.36 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-pentanoylpyridine-3-carbonitrile is sourced from PubChem (CID 19115405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).