2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile

C9H9N3O2S — CID 6624322

IUPAC2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile
SMILESN#CCC1Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C9H9N3O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4,9,11-12H,5H2
InChIKeyQGUJYWPHVCXHFL-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.63
Rot. Bonds1

About 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile

2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile (PubChem CID 6624322) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile
PubChem CID6624322
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile
SMILESN#CCC1Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C9H9N3O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4,9,11-12H,5H2
InChIKeyQGUJYWPHVCXHFL-UHFFFAOYSA-N
XLogP0.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile?
The IUPAC name of 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile (CID 6624322) is 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile?
The canonical SMILES for 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile is N#CCC1Nc2ccccc2S(=O)(=O)N1.
What is the InChIKey of 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile?
The InChIKey is QGUJYWPHVCXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-6-5-9-11-7-3-1-2-4-8(7)15(13,14)12-9/h1-4,9,11-12H,5H2.
What are the key properties of 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile?
2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile has a molecular weight of 223.26 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-3-yl)acetonitrile is sourced from PubChem (CID 6624322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).