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57611-19-5 molecular structure
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5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

ChemBase ID: 255885
Molecular Formular: C9H6ClN3O3
Molecular Mass: 239.61524
Monoisotopic Mass: 239.00976875
SMILES and InChIs

SMILES:
n1c(noc1CCl)c1ccc([N+](=O)[O-])cc1
Canonical SMILES:
ClCc1onc(n1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H6ClN3O3/c10-5-8-11-9(12-16-8)6-1-3-7(4-2-6)13(14)15/h1-4H,5H2
InChIKey:
DKZJFBGPUIIFGW-UHFFFAOYSA-N

Cite this record

CBID:255885 http://www.chembase.cn/molecule-255885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
5-CHLOROMETHYL-3-(4-NITRO-PHENYL)-[1,2,4]OXADIAZOLE
CAS Number
57611-19-5
MDL Number
MFCD00452243
PubChem SID
164311795
PubChem CID
12569951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12569951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8900528  LogD (pH = 7.4) 2.8900528 
Log P 2.8900528  Molar Refractivity 67.5996 cm3
Polarizability 21.385748 Å3 Polar Surface Area 82.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.743 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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