4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile

C15H11N3O2S — CID 24792913

IUPAC4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H11N3O2S/c16-9-12-5-7-13(8-6-12)10-18-11-17-21(19,20)15-4-2-1-3-14(15)18/h1-8,11H,10H2
InChIKeyXYJWPHYVGHGPHL-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.30
Rot. Bonds2

About 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile

4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile (PubChem CID 24792913) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
PubChem CID24792913
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H11N3O2S/c16-9-12-5-7-13(8-6-12)10-18-11-17-21(19,20)15-4-2-1-3-14(15)18/h1-8,11H,10H2
InChIKeyXYJWPHYVGHGPHL-UHFFFAOYSA-N
XLogP2.30
TPSA73.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile (CID 24792913) is 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile is N#Cc1ccc(CN2C=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
The InChIKey is XYJWPHYVGHGPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-9-12-5-7-13(8-6-12)10-18-11-17-21(19,20)15-4-2-1-3-14(15)18/h1-8,11H,10H2.
What are the key properties of 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile?
4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 24792913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).