3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid

C10H10N2O4 — CID 21264851

IUPAC3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)c(O)c1C#N
InChIInChI=1S/C10H10N2O4/c1-6-4-8(13)12(3-2-9(14)15)10(16)7(6)5-11/h4,16H,2-3H2,1H3,(H,14,15)
InChIKeyIUDHTOURUFYGBC-UHFFFAOYSA-N
MW222.20 g/mol
LogP0.21
Rot. Bonds3

About 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid

3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid (PubChem CID 21264851) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid
PubChem CID21264851
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid
SMILESCc1cc(=O)n(CCC(=O)O)c(O)c1C#N
InChIInChI=1S/C10H10N2O4/c1-6-4-8(13)12(3-2-9(14)15)10(16)7(6)5-11/h4,16H,2-3H2,1H3,(H,14,15)
InChIKeyIUDHTOURUFYGBC-UHFFFAOYSA-N
XLogP0.21
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid?
The IUPAC name of 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid (CID 21264851) is 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid?
The canonical SMILES for 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid is Cc1cc(=O)n(CCC(=O)O)c(O)c1C#N.
What is the InChIKey of 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid?
The InChIKey is IUDHTOURUFYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-6-4-8(13)12(3-2-9(14)15)10(16)7(6)5-11/h4,16H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid?
3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid has a molecular weight of 222.20 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid is sourced from PubChem (CID 21264851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).