5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid

C12H14N2O3 — CID 82147473

IUPAC5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
SMILESCc1ccc(C#N)c(=O)n1CCCCC(=O)O
InChIInChI=1S/C12H14N2O3/c1-9-5-6-10(8-13)12(17)14(9)7-3-2-4-11(15)16/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyLMHXWIJLQHDQLM-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.28
Rot. Bonds5

About 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid

5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid (PubChem CID 82147473) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid.

Molecular Properties

Compound Name5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
PubChem CID82147473
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
SMILESCc1ccc(C#N)c(=O)n1CCCCC(=O)O
InChIInChI=1S/C12H14N2O3/c1-9-5-6-10(8-13)12(17)14(9)7-3-2-4-11(15)16/h5-6H,2-4,7H2,1H3,(H,15,16)
InChIKeyLMHXWIJLQHDQLM-UHFFFAOYSA-N
XLogP1.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-1-(3-sulfanylpropyl)pyridine-3-carbonitrile
CID 130561478
1-[3-(dimethylamino)propyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 82099513
6-methyl-1-(3-methylsulfanylpropyl)-2-oxopyridine-3-carbonitrile
CID 107072997
6-methyl-2-oxo-1-(3-oxo-3-piperazin-1-ylpropyl)pyridine-3-carbonitrile
CID 82147361
4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
CID 84616792
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N,N-diethylacetamide
CID 82099388
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N-methylacetamide
CID 82099506
6-methyl-1-(3-methylbut-2-enyl)-2-oxopyridine-3-carbonitrile
CID 107072857
2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)-N-methyl-N-propan-2-ylacetamide
CID 107072952
6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile
CID 107073006
1-(2-amino-2-methylpropyl)-6-methyl-2-oxopyridine-3-carbonitrile
CID 82146932
N-benzyl-2-(3-cyano-6-methyl-2-oxo-1-pyridinyl)acetamide
CID 82099380

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid?
The IUPAC name of 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid (CID 82147473) is 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid.
What is the SMILES notation for 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid?
The canonical SMILES for 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid is Cc1ccc(C#N)c(=O)n1CCCCC(=O)O.
What is the InChIKey of 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid?
The InChIKey is LMHXWIJLQHDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9-5-6-10(8-13)12(17)14(9)7-3-2-4-11(15)16/h5-6H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid?
5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid is sourced from PubChem (CID 82147473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).