6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

C13H16N2O3 — CID 19115007

IUPAC6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(C)c1O
InChIInChI=1S/C13H16N2O3/c1-4-5-6-10(16)11-8(2)9(7-14)12(17)15(3)13(11)18/h18H,4-6H2,1-3H3
InChIKeyWQRBIFRRIQSCJX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.64
Rot. Bonds4

About 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile

6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (PubChem CID 19115007) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
PubChem CID19115007
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile
SMILESCCCCC(=O)c1c(C)c(C#N)c(=O)n(C)c1O
InChIInChI=1S/C13H16N2O3/c1-4-5-6-10(16)11-8(2)9(7-14)12(17)15(3)13(11)18/h18H,4-6H2,1-3H3
InChIKeyWQRBIFRRIQSCJX-UHFFFAOYSA-N
XLogP1.64
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile (CID 19115007) is 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile is CCCCC(=O)c1c(C)c(C#N)c(=O)n(C)c1O.
What is the InChIKey of 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
The InChIKey is WQRBIFRRIQSCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-5-6-10(16)11-8(2)9(7-14)12(17)15(3)13(11)18/h18H,4-6H2,1-3H3.
What are the key properties of 6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile?
6-hydroxy-1,4-dimethyl-2-oxo-5-pentanoylpyridine-3-carbonitrile has a molecular weight of 248.28 g/mol, XLogP of 1.64, 4 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-2-oxo-5-pentanoylpyridine-3-carbonitrile is sourced from PubChem (CID 19115007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).