5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C7H5BrN2O3S — CID 10016330

IUPAC5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2c(Br)cccc2S(=O)(=O)N1
InChIInChI=1S/C7H5BrN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)
InChIKeyUNWFVIMGKIDJKB-UHFFFAOYSA-N
MW277.10 g/mol
LogP1.27
Rot. Bonds

About 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 10016330) has the molecular formula C7H5BrN2O3S and a molecular weight of 277.10 g/mol. Its IUPAC name is 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID10016330
Molecular FormulaC7H5BrN2O3S
Molecular Weight277.10 g/mol
Exact Mass275.92
IUPAC Name5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2c(Br)cccc2S(=O)(=O)N1
InChIInChI=1S/C7H5BrN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11)
InChIKeyUNWFVIMGKIDJKB-UHFFFAOYSA-N
XLogP1.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 10016330) is 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2c(Br)cccc2S(=O)(=O)N1.
What is the InChIKey of 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UNWFVIMGKIDJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O3S/c8-4-2-1-3-5-6(4)9-7(11)10-14(5,12)13/h1-3H,(H2,9,10,11).
What are the key properties of 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 277.10 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 10016330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).