methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

C9H9FN2O4S — CID 22425539

IUPACmethyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)C1Nc2cc(F)ccc2S(=O)(=O)N1
InChIInChI=1S/C9H9FN2O4S/c1-16-9(13)8-11-6-4-5(10)2-3-7(6)17(14,15)12-8/h2-4,8,11-12H,1H3
InChIKeyNRDYFFGLOFCVIE-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.03
Rot. Bonds1

About methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate

methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (PubChem CID 22425539) has the molecular formula C9H9FN2O4S and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
PubChem CID22425539
Molecular FormulaC9H9FN2O4S
Molecular Weight260.25 g/mol
Exact Mass260.03
IUPAC Namemethyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate
SMILESCOC(=O)C1Nc2cc(F)ccc2S(=O)(=O)N1
InChIInChI=1S/C9H9FN2O4S/c1-16-9(13)8-11-6-4-5(10)2-3-7(6)17(14,15)12-8/h2-4,8,11-12H,1H3
InChIKeyNRDYFFGLOFCVIE-UHFFFAOYSA-N
XLogP0.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate (CID 22425539) is methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is COC(=O)C1Nc2cc(F)ccc2S(=O)(=O)N1.
What is the InChIKey of methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
The InChIKey is NRDYFFGLOFCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4S/c1-16-9(13)8-11-6-4-5(10)2-3-7(6)17(14,15)12-8/h2-4,8,11-12H,1H3.
What are the key properties of methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate?
methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate has a molecular weight of 260.25 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylate is sourced from PubChem (CID 22425539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).