4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one

C11H8N2O3S — CID 155537018

IUPAC4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one
SMILESO=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1
InChIInChI=1S/C11H8N2O3S/c14-11-12-10-8-4-2-1-3-7(8)5-6-9(10)17(15,16)13-11/h1-6H,(H2,12,13,14)
InChIKeyKVDCOZGHMLQVAQ-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.66
Rot. Bonds

About 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one

4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one (PubChem CID 155537018) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one.

Molecular Properties

Compound Name4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one
PubChem CID155537018
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one
SMILESO=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1
InChIInChI=1S/C11H8N2O3S/c14-11-12-10-8-4-2-1-3-7(8)5-6-9(10)17(15,16)13-11/h1-6H,(H2,12,13,14)
InChIKeyKVDCOZGHMLQVAQ-UHFFFAOYSA-N
XLogP1.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one?
The IUPAC name of 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one (CID 155537018) is 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one.
What is the SMILES notation for 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one?
The canonical SMILES for 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one is O=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1.
What is the InChIKey of 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one?
The InChIKey is KVDCOZGHMLQVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3S/c14-11-12-10-8-4-2-1-3-7(8)5-6-9(10)17(15,16)13-11/h1-6H,(H2,12,13,14).
What are the key properties of 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one?
4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one has a molecular weight of 248.26 g/mol, XLogP of 1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-1H-benzo[f][1,2,4]benzothiadiazin-2-one is sourced from PubChem (CID 155537018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).