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905107-54-2 molecular structure
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5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole

ChemBase ID: 291349
Molecular Formular: C9H5Cl2N3O3
Molecular Mass: 274.0603
Monoisotopic Mass: 272.9707964
SMILES and InChIs

SMILES:
O=[N+](c1cc(c2noc(C(Cl)Cl)n2)ccc1)[O-]
Canonical SMILES:
ClC(c1onc(n1)c1cccc(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C9H5Cl2N3O3/c10-7(11)9-12-8(13-17-9)5-2-1-3-6(4-5)14(15)16/h1-4,7H
InChIKey:
JYOMJJFPJLSWKA-UHFFFAOYSA-N

Cite this record

CBID:291349 http://www.chembase.cn/molecule-291349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
Synonyms
5-(Dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CAS Number
905107-54-2
MDL Number
MFCD01883255
PubChem SID
180676880
PubChem CID
46739367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231195 Please log in.
Data Source Data ID
PubChem 46739367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3753853  LogD (pH = 7.4) 3.3753853 
Log P 3.3753853  Molar Refractivity 72.8222 cm3
Polarizability 23.31799 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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INTERNET

INTERNET

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