6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H9Cl2N3O2S — CID 136924311

IUPAC6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C10H9Cl2N3O2S/c1-2-3-13-10-14-8-5-6(11)4-7(12)9(8)18(16,17)15-10/h2,4-5H,1,3H2,(H2,13,14,15)
InChIKeyGTJRONIWKGLSNW-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.24
Rot. Bonds2

About 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine

6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 136924311) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID136924311
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC Name6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESC=CC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1
InChIInChI=1S/C10H9Cl2N3O2S/c1-2-3-13-10-14-8-5-6(11)4-7(12)9(8)18(16,17)15-10/h2,4-5H,1,3H2,(H2,13,14,15)
InChIKeyGTJRONIWKGLSNW-UHFFFAOYSA-N
XLogP2.24
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.24
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 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 136924311) is 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is C=CC/N=C1\Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1.
What is the InChIKey of 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is GTJRONIWKGLSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c1-2-3-13-10-14-8-5-6(11)4-7(12)9(8)18(16,17)15-10/h2,4-5H,1,3H2,(H2,13,14,15).
What are the key properties of 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine?
6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 306.17 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 136924311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).