2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid

C17H16N2O3 — CID 82099050

IUPAC2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)n1c(-c2ccc(C)cc2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-14(17(21)22)19-15(9-8-13(10-18)16(19)20)12-6-4-11(2)5-7-12/h4-9,14H,3H2,1-2H3,(H,21,22)
InChIKeyZGDXJMGJUWMDKQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.73
Rot. Bonds4

About 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid

2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid (PubChem CID 82099050) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid.

Molecular Properties

Compound Name2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid
PubChem CID82099050
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid
SMILESCCC(C(=O)O)n1c(-c2ccc(C)cc2)ccc(C#N)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-14(17(21)22)19-15(9-8-13(10-18)16(19)20)12-6-4-11(2)5-7-12/h4-9,14H,3H2,1-2H3,(H,21,22)
InChIKeyZGDXJMGJUWMDKQ-UHFFFAOYSA-N
XLogP2.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyano-2-oxo-6-thiophen-2-yl-1-pyridinyl)butanoic acid
CID 82146644
1-butan-2-yl-6-(4-fluorophenyl)-2-oxopyridine-3-carbonitrile
CID 82519490
2-[3-cyano-6-(2,4-dimethylphenyl)-2-oxo-1-pyridinyl]propanoic acid
CID 82099240
6-(4-methylphenyl)-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 82099063
2-ethoxyethyl 2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)butanoate
CID 82099427
2-oxo-1-propan-2-yl-6-(4-propan-2-yloxyphenyl)pyridine-3-carbonitrile
CID 82517833
2-(3-cyano-2-oxo-6-propan-2-yl-1-pyridinyl)propanoic acid
CID 82099552
2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
propan-2-yl 2-(3-cyano-2-oxo-6-phenyl-1-pyridinyl)acetate
CID 82099014
6-(4-fluorophenyl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 82099180
1-(2-aminobutyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146896
2-[3-cyano-6-(4-methoxyphenyl)-2-oxo-1-pyridinyl]acetic acid
CID 82099283

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid?
The IUPAC name of 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid (CID 82099050) is 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid.
What is the SMILES notation for 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid?
The canonical SMILES for 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid is CCC(C(=O)O)n1c(-c2ccc(C)cc2)ccc(C#N)c1=O.
What is the InChIKey of 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid?
The InChIKey is ZGDXJMGJUWMDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-14(17(21)22)19-15(9-8-13(10-18)16(19)20)12-6-4-11(2)5-7-12/h4-9,14H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid?
2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-(4-methylphenyl)-2-oxo-1-pyridinyl]butanoic acid is sourced from PubChem (CID 82099050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).