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

C9H10BrN3O2S — CID 135471767

IUPAC7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C9H10BrN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyCHJACOKBOMFGAH-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.53
Rot. Bonds1

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

7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135471767) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135471767
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1
InChIInChI=1S/C9H10BrN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
InChIKeyCHJACOKBOMFGAH-UHFFFAOYSA-N
XLogP1.53
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.53
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-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135471767) is 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is CC/N=C1\Nc2ccc(Br)cc2S(=O)(=O)N1.
What is the InChIKey of 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is CHJACOKBOMFGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13).
What are the key properties of 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 304.17 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-ethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135471767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).