6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C10H9Cl2N3O2S — CID 135845179

IUPAC6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CC2)Nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C10H9Cl2N3O2S/c11-6-3-8-9(4-7(6)12)18(16,17)15-10(14-8)13-5-1-2-5/h3-5H,1-2H2,(H2,13,14,15)
InChIKeyLIFGFDUZGAHMME-UHFFFAOYSA-N
MW306.17 g/mol
LogP2.22
Rot. Bonds1

About 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845179) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845179
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC Name6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/C2CC2)Nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C10H9Cl2N3O2S/c11-6-3-8-9(4-7(6)12)18(16,17)15-10(14-8)13-5-1-2-5/h3-5H,1-2H2,(H2,13,14,15)
InChIKeyLIFGFDUZGAHMME-UHFFFAOYSA-N
XLogP2.22
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 52.22
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 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845179) is 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/C2CC2)Nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is LIFGFDUZGAHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c11-6-3-8-9(4-7(6)12)18(16,17)15-10(14-8)13-5-1-2-5/h3-5H,1-2H2,(H2,13,14,15).
What are the key properties of 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 306.17 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-cyclopropyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).