1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile

C18H19N3O2 — CID 135398875

IUPAC1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
SMILESCCCCn1c(O)c(/C=N/c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H19N3O2/c1-3-4-10-21-17(22)15(11-19)13(2)16(18(21)23)12-20-14-8-6-5-7-9-14/h5-9,12,23H,3-4,10H2,1-2H3/b20-12+
InChIKeyQEZNYDOLAAKKAS-UDWIEESQSA-N
MW309.37 g/mol
LogP3.28
Rot. Bonds5

About 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile

1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile (PubChem CID 135398875) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
PubChem CID135398875
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
SMILESCCCCn1c(O)c(/C=N/c2ccccc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H19N3O2/c1-3-4-10-21-17(22)15(11-19)13(2)16(18(21)23)12-20-14-8-6-5-7-9-14/h5-9,12,23H,3-4,10H2,1-2H3/b20-12+
InChIKeyQEZNYDOLAAKKAS-UDWIEESQSA-N
XLogP3.28
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile (CID 135398875) is 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile is CCCCn1c(O)c(/C=N/c2ccccc2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile?
The InChIKey is QEZNYDOLAAKKAS-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-3-4-10-21-17(22)15(11-19)13(2)16(18(21)23)12-20-14-8-6-5-7-9-14/h5-9,12,23H,3-4,10H2,1-2H3/b20-12+.
What are the key properties of 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile?
1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135398875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).