7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole

C11H11BrN4O2S — CID 2940064

IUPAC7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCC1
InChIInChI=1S/C11H11BrN4O2S/c12-7-6-8(16(17)18)11(10-9(7)13-19-14-10)15-4-2-1-3-5-15/h6H,1-5H2
InChIKeySHJWWUMVOGHLBB-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.35
Rot. Bonds2

About 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole

7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole (PubChem CID 2940064) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole
PubChem CID2940064
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC Name7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole
SMILESO=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCC1
InChIInChI=1S/C11H11BrN4O2S/c12-7-6-8(16(17)18)11(10-9(7)13-19-14-10)15-4-2-1-3-5-15/h6H,1-5H2
InChIKeySHJWWUMVOGHLBB-UHFFFAOYSA-N
XLogP3.35
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole?
The IUPAC name of 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole (CID 2940064) is 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole is O=[N+]([O-])c1cc(Br)c2nsnc2c1N1CCCCC1.
What is the InChIKey of 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole?
The InChIKey is SHJWWUMVOGHLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c12-7-6-8(16(17)18)11(10-9(7)13-19-14-10)15-4-2-1-3-5-15/h6H,1-5H2.
What are the key properties of 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole?
7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole has a molecular weight of 343.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-nitro-4-piperidin-1-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 2940064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).