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306936-72-1 molecular structure
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5-(chloromethyl)-3-(4-nitrophenoxymethyl)-1,2,4-oxadiazole

ChemBase ID: 86584
Molecular Formular: C10H8ClN3O4
Molecular Mass: 269.64122
Monoisotopic Mass: 269.02033343
SMILES and InChIs

SMILES:
n1c(onc1COc1ccc(cc1)[N+](=O)[O-])CCl
Canonical SMILES:
ClCc1onc(n1)COc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C10H8ClN3O4/c11-5-10-12-9(13-18-10)6-17-8-3-1-7(2-4-8)14(15)16/h1-4H,5-6H2
InChIKey:
ZSDGQKTYLGPRGC-UHFFFAOYSA-N

Cite this record

CBID:86584 http://www.chembase.cn/molecule-86584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(chloromethyl)-3-(4-nitrophenoxymethyl)-1,2,4-oxadiazole
IUPAC Traditional name
5-(chloromethyl)-3-(4-nitrophenoxymethyl)-1,2,4-oxadiazole
Synonyms
5-(chloromethyl)-3-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CAS Number
306936-72-1
MDL Number
MFCD01571317
PubChem SID
162073700
PubChem CID
2799486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29717 external link Add to cart Please log in.
Data Source Data ID
PubChem 2799486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5348527  LogD (pH = 7.4) 2.5348527 
Log P 2.5348527  Molar Refractivity 63.7792 cm3
Polarizability 23.316544 Å3 Polar Surface Area 93.97 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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INTERNET

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