2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid

C17H16N2O3 — CID 82099240

IUPAC2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid
SMILESCc1ccc(-c2ccc(C#N)c(=O)n2C(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H16N2O3/c1-10-4-6-14(11(2)8-10)15-7-5-13(9-18)16(20)19(15)12(3)17(21)22/h4-8,12H,1-3H3,(H,21,22)
InChIKeyMAHLKHSBSSBBED-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.65
Rot. Bonds3

About 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid

2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid (PubChem CID 82099240) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid
PubChem CID82099240
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid
SMILESCc1ccc(-c2ccc(C#N)c(=O)n2C(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H16N2O3/c1-10-4-6-14(11(2)8-10)15-7-5-13(9-18)16(20)19(15)12(3)17(21)22/h4-8,12H,1-3H3,(H,21,22)
InChIKeyMAHLKHSBSSBBED-UHFFFAOYSA-N
XLogP2.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The IUPAC name of 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid (CID 82099240) is 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The canonical SMILES for 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid is Cc1ccc(-c2ccc(C#N)c(=O)n2C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
The InChIKey is MAHLKHSBSSBBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-4-6-14(11(2)8-10)15-7-5-13(9-18)16(20)19(15)12(3)17(21)22/h4-8,12H,1-3H3,(H,21,22).
What are the key properties of 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid?
2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid is sourced from PubChem (CID 82099240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).