1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile

C21H14Cl3N3O2 — CID 4155677

IUPAC1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2c(Cl)cc(Cl)cc2Cl)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H14Cl3N3O2/c1-12-15(9-25)20(28)27(11-13-5-3-2-4-6-13)21(29)16(12)10-26-19-17(23)7-14(22)8-18(19)24/h2-8,10,29H,11H2,1H3/b26-10+
InChIKeyABHOJXGBZAQSRK-NSKAYECMSA-N
MW446.72 g/mol
LogP5.49
Rot. Bonds4

About 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile

1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile (PubChem CID 4155677) has the molecular formula C21H14Cl3N3O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
PubChem CID4155677
Molecular FormulaC21H14Cl3N3O2
Molecular Weight446.72 g/mol
Exact Mass445.02
IUPAC Name1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2c(Cl)cc(Cl)cc2Cl)c(O)n(Cc2ccccc2)c(=O)c1C#N
InChIInChI=1S/C21H14Cl3N3O2/c1-12-15(9-25)20(28)27(11-13-5-3-2-4-6-13)21(29)16(12)10-26-19-17(23)7-14(22)8-18(19)24/h2-8,10,29H,11H2,1H3/b26-10+
InChIKeyABHOJXGBZAQSRK-NSKAYECMSA-N
XLogP5.49
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
N-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylidene]acetamide
CID 3520955
5-[(2-benzoylphenyl)iminomethyl]-1-benzyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669282
[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]urea
CID 4688077
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668801
5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669178
4-[(1-benzyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]-N-(4-bromophenyl)benzenesulfonamide
CID 4185910
5-[(2,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 135668391
5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 979339
5-[(4-ethylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135669241
5-[(3,4-dichlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135669081

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile?
The IUPAC name of 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile (CID 4155677) is 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile is Cc1c(/C=N/c2c(Cl)cc(Cl)cc2Cl)c(O)n(Cc2ccccc2)c(=O)c1C#N.
What is the InChIKey of 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile?
The InChIKey is ABHOJXGBZAQSRK-NSKAYECMSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2/c1-12-15(9-25)20(28)27(11-13-5-3-2-4-6-13)21(29)16(12)10-26-19-17(23)7-14(22)8-18(19)24/h2-8,10,29H,11H2,1H3/b26-10+.
What are the key properties of 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile?
1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile has a molecular weight of 446.72 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 4155677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).