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

C8H10BrN3O3S — CID 135845295

IUPAC7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
SMILESC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.O
InChIInChI=1S/C8H8BrN3O2S.H2O/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8;/h2-4H,1H3,(H2,10,11,12);1H2
InChIKeyBAXAFUNONNTQTN-UHFFFAOYSA-N
MW308.16 g/mol
LogP0.31
Rot. Bonds

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

7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate (PubChem CID 135845295) has the molecular formula C8H10BrN3O3S and a molecular weight of 308.16 g/mol. Its IUPAC name is 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate.

Molecular Properties

Compound Name7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
PubChem CID135845295
Molecular FormulaC8H10BrN3O3S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
SMILESC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.O
InChIInChI=1S/C8H8BrN3O2S.H2O/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8;/h2-4H,1H3,(H2,10,11,12);1H2
InChIKeyBAXAFUNONNTQTN-UHFFFAOYSA-N
XLogP0.31
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate?
The IUPAC name of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate (CID 135845295) is 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate.
What is the SMILES notation for 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate?
The canonical SMILES for 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate is C/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.O.
What is the InChIKey of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate?
The InChIKey is BAXAFUNONNTQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3O2S.H2O/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8;/h2-4H,1H3,(H2,10,11,12);1H2.
What are the key properties of 7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate?
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate has a molecular weight of 308.16 g/mol, XLogP of 0.31, 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;hydrate is sourced from PubChem (CID 135845295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).