7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C8H8N2O4S — CID 12528490

IUPAC7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)15(12,13)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyXMLNLKMCNNIYHI-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.52
Rot. Bonds1

About 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 12528490) has the molecular formula C8H8N2O4S and a molecular weight of 228.23 g/mol. Its IUPAC name is 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID12528490
Molecular FormulaC8H8N2O4S
Molecular Weight228.23 g/mol
Exact Mass228.02
IUPAC Name7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCOc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIInChI=1S/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)15(12,13)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
InChIKeyXMLNLKMCNNIYHI-UHFFFAOYSA-N
XLogP0.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 12528490) is 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is COc1ccc2c(c1)S(=O)(=O)NC(=O)N2.
What is the InChIKey of 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XMLNLKMCNNIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)15(12,13)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11).
What are the key properties of 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 228.23 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 12528490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).