5,7-dichloro-4-nitro-2,1,3-benzothiadiazole

C6HCl2N3O2S — CID 613081

IUPAC5,7-dichloro-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C6HCl2N3O2S/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeyVMNSEFBKSLZAEC-UHFFFAOYSA-N
MW250.07 g/mol
LogP2.91
Rot. Bonds1

About 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole

5,7-dichloro-4-nitro-2,1,3-benzothiadiazole (PubChem CID 613081) has the molecular formula C6HCl2N3O2S and a molecular weight of 250.07 g/mol. Its IUPAC name is 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,7-dichloro-4-nitro-2,1,3-benzothiadiazole
PubChem CID613081
Molecular FormulaC6HCl2N3O2S
Molecular Weight250.07 g/mol
Exact Mass248.92
IUPAC Name5,7-dichloro-4-nitro-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C6HCl2N3O2S/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H
InChIKeyVMNSEFBKSLZAEC-UHFFFAOYSA-N
XLogP2.91
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 52.91
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole?
The IUPAC name of 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole (CID 613081) is 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole?
The canonical SMILES for 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole is O=[N+]([O-])c1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole?
The InChIKey is VMNSEFBKSLZAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl2N3O2S/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H.
What are the key properties of 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole?
5,7-dichloro-4-nitro-2,1,3-benzothiadiazole has a molecular weight of 250.07 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-nitro-2,1,3-benzothiadiazole is sourced from PubChem (CID 613081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).