7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C8H8BrN3O2S — CID 135404720

IUPAC7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyGIPZVQADKAGZKC-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.14
Rot. Bonds

About 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135404720) has the molecular formula C8H8BrN3O2S and a molecular weight of 290.14 g/mol. Its IUPAC name is 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135404720
Molecular FormulaC8H8BrN3O2S
Molecular Weight290.14 g/mol
Exact Mass288.95
IUPAC Name7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)
InChIKeyGIPZVQADKAGZKC-UHFFFAOYSA-N
XLogP1.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide
CID 10107532
7-Bromo-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135404740
3-(Ethylamino)-7-fluoro-4h-1,2,4-benzothiadiazine-1,1-dioxide
CID 135453859
7-bromo-N-ethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135471767
7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135491293
7-bromo-3-methyl-4H-1lambda6,2,4-benzothiadiazine-1,1-dione
CID 23273968
7-bromo-6-chloro-N-ethyl-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135409790
7-bromo-6-chloro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135458190
6-bromo-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 136042302
7-Bromo-4-cyclopropyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 44608340
N-butan-2-yl-7-iodo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135405243
7-fluoro-1,1-dioxo-N-propyl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135443491

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135404720) is 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is C/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.
What is the InChIKey of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is GIPZVQADKAGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12).
What are the key properties of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 290.14 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).