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

C10H10BrN3O2S — CID 135456782

IUPAC7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C10H10BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14)
InChIKeyJSQLOFBQHOTQLT-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.69
Rot. Bonds2

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

7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135456782) has the molecular formula C10H10BrN3O2S and a molecular weight of 316.18 g/mol. Its IUPAC name is 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135456782
Molecular FormulaC10H10BrN3O2S
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC Name7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C10H10BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14)
InChIKeyJSQLOFBQHOTQLT-UHFFFAOYSA-N
XLogP1.69
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135456782) is 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is C=CC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.
What is the InChIKey of 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is JSQLOFBQHOTQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h2-4,6H,1,5H2,(H2,12,13,14).
What are the key properties of 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 316.18 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135456782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).