4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile

C11H14N2O — CID 79885137

IUPAC4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile
SMILESCc1cc(=O)cc(C)n1CCCC#N
InChIInChI=1S/C11H14N2O/c1-9-7-11(14)8-10(2)13(9)6-4-3-5-12/h7-8H,3-4,6H2,1-2H3
InChIKeyFGEYUKMRBCSOJC-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.77
Rot. Bonds3

About 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile

4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile (PubChem CID 79885137) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile
PubChem CID79885137
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile
SMILESCc1cc(=O)cc(C)n1CCCC#N
InChIInChI=1S/C11H14N2O/c1-9-7-11(14)8-10(2)13(9)6-4-3-5-12/h7-8H,3-4,6H2,1-2H3
InChIKeyFGEYUKMRBCSOJC-UHFFFAOYSA-N
XLogP1.77
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile?
The IUPAC name of 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile (CID 79885137) is 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile.
What is the SMILES notation for 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile?
The canonical SMILES for 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile is Cc1cc(=O)cc(C)n1CCCC#N.
What is the InChIKey of 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile?
The InChIKey is FGEYUKMRBCSOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-9-7-11(14)8-10(2)13(9)6-4-3-5-12/h7-8H,3-4,6H2,1-2H3.
What are the key properties of 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile?
4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile has a molecular weight of 190.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-oxo-1-pyridinyl)butanenitrile is sourced from PubChem (CID 79885137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).