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72023-79-1 molecular structure
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5-bromo-4-nitro-2,1,3-benzothiadiazole

ChemBase ID: 180323
Molecular Formular: C6H2BrN3O2S
Molecular Mass: 260.06798
Monoisotopic Mass: 258.90510932
SMILES and InChIs

SMILES:
n1snc2c1ccc(c2[N+](=O)[O-])Br
Canonical SMILES:
[O-][N+](=O)c1c(Br)ccc2c1nsn2
InChI:
InChI=1S/C6H2BrN3O2S/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKey:
BPYYEVZFVMMYSS-UHFFFAOYSA-N

Cite this record

CBID:180323 http://www.chembase.cn/molecule-180323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-4-nitro-2,1,3-benzothiadiazole
IUPAC Traditional name
5-bromo-4-nitro-2,1,3-benzothiadiazole
Synonyms
2,1,3-Benzothiadiazole, 5-bromo-4-nitro-
CAS Number
72023-79-1
PubChem SID
164236233
PubChem CID
1211306

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 1211306 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8256116  LogD (pH = 7.4) 2.8256116 
Log P 2.8256116  Molar Refractivity 51.4879 cm3
Polarizability 19.753672 Å3 Polar Surface Area 71.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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