Home > Compound List > Compound details
162104207 molecular structure
click picture or here to close

2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile

ChemBase ID: 72058
Molecular Formular: C10H6FN3O
Molecular Mass: 203.1725432
Monoisotopic Mass: 203.04949005
SMILES and InChIs

SMILES:
c1(nc(on1)CC#N)c1c(F)cccc1
Canonical SMILES:
N#CCc1onc(n1)c1ccccc1F
InChI:
InChI=1S/C10H6FN3O/c11-8-4-2-1-3-7(8)10-13-9(5-6-12)15-14-10/h1-4H,5H2
InChIKey:
RXQYWKFBBHSYJO-UHFFFAOYSA-N

Cite this record

CBID:72058 http://www.chembase.cn/molecule-72058.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
IUPAC Traditional name
2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
Synonyms
[3-(2-Fluorophenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem SID
162104207
PubChem CID
71300004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077681 external link Add to cart Please log in.
Data Source Data ID
PubChem 71300004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.892459  H Acceptors
H Donor LogD (pH = 5.5) 2.320642 
LogD (pH = 7.4) 2.3192668  Log P 2.3206594 
Molar Refractivity 62.0657 cm3 Polarizability 18.971033 Å3
Polar Surface Area 62.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle