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

C12H14N2O3 — CID 84616792

IUPAC4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
SMILESCc1cc(C)n(CCCC(=O)O)c(=O)c1C#N
InChIInChI=1S/C12H14N2O3/c1-8-6-9(2)14(5-3-4-11(15)16)12(17)10(8)7-13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyHVXGUCGYYIGSPH-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.20
Rot. Bonds4

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

4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid (PubChem CID 84616792) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid.

Molecular Properties

Compound Name4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
PubChem CID84616792
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
SMILESCc1cc(C)n(CCCC(=O)O)c(=O)c1C#N
InChIInChI=1S/C12H14N2O3/c1-8-6-9(2)14(5-3-4-11(15)16)12(17)10(8)7-13/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyHVXGUCGYYIGSPH-UHFFFAOYSA-N
XLogP1.20
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dimethyl-2-oxo-1-(3-oxobutyl)pyridine-3-carbonitrile
CID 84614931
1-(3-hydroxypropyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 3148839
3-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)propanamide
CID 84614937
5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82147473
1-[4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]butyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 172640949
3-(3-cyano-2-hydroxy-4-methyl-6-oxo-1-pyridinyl)propanoic acid
CID 21264851
4-(2-cyano-3,5-dimethylpyrrol-1-yl)butanamide
CID 84616578
4-(3-bromo-2,5-dimethylpyrrol-1-yl)butanoic acid
CID 82514165
6-amino-1-butyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 4557970
1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]ethyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 139051000
1-[2-(4-methoxyphenoxy)ethyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 82124655
4-[[2-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 53331259

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid?
The IUPAC name of 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid (CID 84616792) is 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid.
What is the SMILES notation for 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid?
The canonical SMILES for 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid is Cc1cc(C)n(CCCC(=O)O)c(=O)c1C#N.
What is the InChIKey of 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid?
The InChIKey is HVXGUCGYYIGSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-6-9(2)14(5-3-4-11(15)16)12(17)10(8)7-13/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid?
4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid is sourced from PubChem (CID 84616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).