5-bromo-1,2,3-benzoxadiazole

C6H3BrN2O — CID 82397990

IUPAC5-bromo-1,2,3-benzoxadiazole
SMILESBrc1ccc2onnc2c1
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-6-5(3-4)8-9-10-6/h1-3H
InChIKeyPHJJTETWCBBLGZ-UHFFFAOYSA-N
MW199.01 g/mol
LogP1.99
Rot. Bonds

About 5-bromo-1,2,3-benzoxadiazole

5-bromo-1,2,3-benzoxadiazole (PubChem CID 82397990) has the molecular formula C6H3BrN2O and a molecular weight of 199.01 g/mol. Its IUPAC name is 5-bromo-1,2,3-benzoxadiazole.

Molecular Properties

Compound Name5-bromo-1,2,3-benzoxadiazole
PubChem CID82397990
Molecular FormulaC6H3BrN2O
Molecular Weight199.01 g/mol
Exact Mass197.94
IUPAC Name5-bromo-1,2,3-benzoxadiazole
SMILESBrc1ccc2onnc2c1
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-6-5(3-4)8-9-10-6/h1-3H
InChIKeyPHJJTETWCBBLGZ-UHFFFAOYSA-N
XLogP1.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,3-benzoxadiazole?
The IUPAC name of 5-bromo-1,2,3-benzoxadiazole (CID 82397990) is 5-bromo-1,2,3-benzoxadiazole.
What is the SMILES notation for 5-bromo-1,2,3-benzoxadiazole?
The canonical SMILES for 5-bromo-1,2,3-benzoxadiazole is Brc1ccc2onnc2c1.
What is the InChIKey of 5-bromo-1,2,3-benzoxadiazole?
The InChIKey is PHJJTETWCBBLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O/c7-4-1-2-6-5(3-4)8-9-10-6/h1-3H.
What are the key properties of 5-bromo-1,2,3-benzoxadiazole?
5-bromo-1,2,3-benzoxadiazole has a molecular weight of 199.01 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,3-benzoxadiazole is sourced from PubChem (CID 82397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).