4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile

C14H10N2O3S — CID 155663970

IUPAC4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C14H10N2O3S/c15-8-10-4-6-11(7-5-10)13-3-1-2-12-9-16-20(17,18)19-14(12)13/h1-7,16H,9H2
InChIKeyAALJXPOGHQPGHJ-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.95
Rot. Bonds1

About 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile

4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile (PubChem CID 155663970) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile
PubChem CID155663970
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1
InChIInChI=1S/C14H10N2O3S/c15-8-10-4-6-11(7-5-10)13-3-1-2-12-9-16-20(17,18)19-14(12)13/h1-7,16H,9H2
InChIKeyAALJXPOGHQPGHJ-UHFFFAOYSA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile?
The IUPAC name of 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile (CID 155663970) is 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile.
What is the SMILES notation for 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile?
The canonical SMILES for 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile is N#Cc1ccc(-c2cccc3c2OS(=O)(=O)NC3)cc1.
What is the InChIKey of 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile?
The InChIKey is AALJXPOGHQPGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c15-8-10-4-6-11(7-5-10)13-3-1-2-12-9-16-20(17,18)19-14(12)13/h1-7,16H,9H2.
What are the key properties of 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile?
4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile has a molecular weight of 286.31 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-8-yl)benzonitrile is sourced from PubChem (CID 155663970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).