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429624-16-8 molecular structure
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3-(4-bromophenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole

ChemBase ID: 291320
Molecular Formular: C14H8BrN3O3
Molecular Mass: 346.13562
Monoisotopic Mass: 344.97490313
SMILES and InChIs

SMILES:
O=[N+](c1cc(c2nc(c3ccc(Br)cc3)no2)ccc1)[O-]
Canonical SMILES:
Brc1ccc(cc1)c1noc(n1)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C14H8BrN3O3/c15-11-6-4-9(5-7-11)13-16-14(21-17-13)10-2-1-3-12(8-10)18(19)20/h1-8H
InChIKey:
DBJSUPPXHAHSSP-UHFFFAOYSA-N

Cite this record

CBID:291320 http://www.chembase.cn/molecule-291320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-bromophenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(4-bromophenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
Synonyms
3-(4-Bromophenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CAS Number
429624-16-8
MDL Number
MFCD02921806
PubChem SID
180676851
PubChem CID
700582

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231086 Please log in.
Data Source Data ID
PubChem 700582 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.9279575  LogD (pH = 7.4) 4.9279575 
Log P 4.9279575  Molar Refractivity 101.1301 cm3
Polarizability 30.67456 Å3 Polar Surface Area 82.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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