5-bromo-2,1,3-benzoxadiazole

C6H3BrN2O — CID 2776298

IUPAC5-bromo-2,1,3-benzoxadiazole
SMILESBrc1ccc2nonc2c1
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKeyZWDFFESFCIACQC-UHFFFAOYSA-N
MW199.01 g/mol
LogP1.99
Rot. Bonds

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

5-bromo-2,1,3-benzoxadiazole (PubChem CID 2776298) has the molecular formula C6H3BrN2O and a molecular weight of 199.01 g/mol. Its IUPAC name is 5-bromo-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-bromo-2,1,3-benzoxadiazole
PubChem CID2776298
Molecular FormulaC6H3BrN2O
Molecular Weight199.01 g/mol
Exact Mass197.94
IUPAC Name5-bromo-2,1,3-benzoxadiazole
SMILESBrc1ccc2nonc2c1
InChIInChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H
InChIKeyZWDFFESFCIACQC-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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Related Compounds

2,1,3-Benzoxadiazole
CID 67501
5-Bromo-1H-benzotriazole
CID 6400965
4-Bromo-2,1,3-benzothiadiazole
CID 736492
4-Bromo-2,1,3-benzoxadiazole
CID 607823
4,6-Dibromo-2,1,3-benzoxadiazole
CID 15209513
5-Bromo-benzo[2,1,3]thiadiazole
CID 2776295
4-Fluoro-2,1,3-benzoxadiazole
CID 4607136
5-Fluoro-2,1,3-benzoxadiazole
CID 22905795
4-Bromo-5-methyl-2,1,3-benzoxadiazole
CID 12196864
2,1,3-Benzoselenadiazole, 4,6-dibromo-
CID 14029992
4,7-Dibromobenzo[c][1,2,5]oxadiazole
CID 179636
5-Bromobenzo[c][1,2,5]oxadiazole 1-oxide
CID 554514

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,1,3-benzoxadiazole?
The IUPAC name of 5-bromo-2,1,3-benzoxadiazole (CID 2776298) is 5-bromo-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-bromo-2,1,3-benzoxadiazole?
The canonical SMILES for 5-bromo-2,1,3-benzoxadiazole is Brc1ccc2nonc2c1.
What is the InChIKey of 5-bromo-2,1,3-benzoxadiazole?
The InChIKey is ZWDFFESFCIACQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H.
What are the key properties of 5-bromo-2,1,3-benzoxadiazole?
5-bromo-2,1,3-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-2,1,3-benzoxadiazole is sourced from PubChem (CID 2776298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).