3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile

C21H19N3O2 — CID 23660217

IUPAC3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C21H19N3O2/c1-14-9-15(2)21(16(3)10-14)26-19-7-8-20(25)24(23-19)13-18-6-4-5-17(11-18)12-22/h4-11H,13H2,1-3H3
InChIKeyMLHITDCWQGLFLB-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.88
Rot. Bonds4

About 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile

3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile (PubChem CID 23660217) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
PubChem CID23660217
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)c(Oc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C21H19N3O2/c1-14-9-15(2)21(16(3)10-14)26-19-7-8-20(25)24(23-19)13-18-6-4-5-17(11-18)12-22/h4-11H,13H2,1-3H3
InChIKeyMLHITDCWQGLFLB-UHFFFAOYSA-N
XLogP3.88
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 23659814
3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]amino]benzonitrile
CID 56677045
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 79367415
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
3-[2-(3-methyl-6-oxopyridazin-1-yl)ethoxy]benzonitrile
CID 62921784
3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
CID 118717080
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407

Frequently Asked Questions

What is the IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile (CID 23660217) is 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile is Cc1cc(C)c(Oc2ccc(=O)n(Cc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile?
The InChIKey is MLHITDCWQGLFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-9-15(2)21(16(3)10-14)26-19-7-8-20(25)24(23-19)13-18-6-4-5-17(11-18)12-22/h4-11H,13H2,1-3H3.
What are the key properties of 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile?
3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 23660217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).