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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).