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359714-34-4 molecular structure
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5-methoxy-3-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one

ChemBase ID: 796010
Molecular Formular: C9H7N3O5
Molecular Mass: 237.16898
Monoisotopic Mass: 237.03857034
SMILES and InChIs

SMILES:
o1c(=O)n(nc1OC)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
COc1nn(c(=O)o1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C9H7N3O5/c1-16-8-10-11(9(13)17-8)6-2-4-7(5-3-6)12(14)15/h2-5H,1H3
InChIKey:
KFIXQXHBBYKXBJ-UHFFFAOYSA-N

Cite this record

CBID:796010 http://www.chembase.cn/molecule-796010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-3-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-one
IUPAC Traditional name
5-methoxy-3-(4-nitrophenyl)-1,3,4-oxadiazol-2-one
Synonyms
5-methoxy-3-(4-nitrophenyl)-1,3,4-oxadiazol-2(3H)-one
CAS Number
359714-34-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1241 external link Add to cart
Data Source Data ID Price
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AJA-O1241 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2152786  LogD (pH = 7.4) 2.2152786 
Log P 2.2152786  Molar Refractivity 54.1031 cm3
Polarizability 20.515133 Å3 Polar Surface Area 94.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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