7-nitro-2H-1,2,4-benzothiadiazine

C7H5N3O2S — CID 150516987

IUPAC7-nitro-2H-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SNC=N2
InChIInChI=1S/C7H5N3O2S/c11-10(12)5-1-2-6-7(3-5)13-9-4-8-6/h1-4H,(H,8,9)
InChIKeyIBAFKJJPXIXQEO-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.86
Rot. Bonds1

About 7-nitro-2H-1,2,4-benzothiadiazine

7-nitro-2H-1,2,4-benzothiadiazine (PubChem CID 150516987) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 7-nitro-2H-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name7-nitro-2H-1,2,4-benzothiadiazine
PubChem CID150516987
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name7-nitro-2H-1,2,4-benzothiadiazine
SMILESO=[N+]([O-])c1ccc2c(c1)SNC=N2
InChIInChI=1S/C7H5N3O2S/c11-10(12)5-1-2-6-7(3-5)13-9-4-8-6/h1-4H,(H,8,9)
InChIKeyIBAFKJJPXIXQEO-UHFFFAOYSA-N
XLogP1.86
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2H-1,2,4-benzothiadiazine?
The IUPAC name of 7-nitro-2H-1,2,4-benzothiadiazine (CID 150516987) is 7-nitro-2H-1,2,4-benzothiadiazine.
What is the SMILES notation for 7-nitro-2H-1,2,4-benzothiadiazine?
The canonical SMILES for 7-nitro-2H-1,2,4-benzothiadiazine is O=[N+]([O-])c1ccc2c(c1)SNC=N2.
What is the InChIKey of 7-nitro-2H-1,2,4-benzothiadiazine?
The InChIKey is IBAFKJJPXIXQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c11-10(12)5-1-2-6-7(3-5)13-9-4-8-6/h1-4H,(H,8,9).
What are the key properties of 7-nitro-2H-1,2,4-benzothiadiazine?
7-nitro-2H-1,2,4-benzothiadiazine has a molecular weight of 195.20 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2H-1,2,4-benzothiadiazine is sourced from PubChem (CID 150516987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).