2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

C13H16N2O3 — CID 45369651

IUPAC2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(C)n(C(C(=O)O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18)
InChIKeyWNEHVRVYXFLQQC-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.62
Rot. Bonds3

About 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 45369651) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID45369651
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCc1cc(C)n(C(C(=O)O)C(C)C)c(=O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18)
InChIKeyWNEHVRVYXFLQQC-UHFFFAOYSA-N
XLogP1.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 45369651) is 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is Cc1cc(C)n(C(C(=O)O)C(C)C)c(=O)c1C#N.
What is the InChIKey of 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is WNEHVRVYXFLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)11(13(17)18)15-9(4)5-8(3)10(6-14)12(15)16/h5,7,11H,1-4H3,(H,17,18).
What are the key properties of 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 45369651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).