3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid

C11H12N2O4 — CID 21022702

IUPAC3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c(=O)c1C#N
InChIInChI=1S/C11H12N2O4/c1-6-7(2)10(16)13(4-3-9(14)15)11(17)8(6)5-12/h16H,3-4H2,1-2H3,(H,14,15)
InChIKeyHXDCDGAKQJGERY-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.52
Rot. Bonds3

About 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid

3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid (PubChem CID 21022702) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid
PubChem CID21022702
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid
SMILESCc1c(C)c(O)n(CCC(=O)O)c(=O)c1C#N
InChIInChI=1S/C11H12N2O4/c1-6-7(2)10(16)13(4-3-9(14)15)11(17)8(6)5-12/h16H,3-4H2,1-2H3,(H,14,15)
InChIKeyHXDCDGAKQJGERY-UHFFFAOYSA-N
XLogP0.52
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid (CID 21022702) is 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid is Cc1c(C)c(O)n(CCC(=O)O)c(=O)c1C#N.
What is the InChIKey of 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid?
The InChIKey is HXDCDGAKQJGERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6-7(2)10(16)13(4-3-9(14)15)11(17)8(6)5-12/h16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid?
3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-hydroxy-3,4-dimethyl-6-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 21022702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).