Home > Compound List > Compound details
162104253 molecular structure
click picture or here to close

2-{3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile

ChemBase ID: 72060
Molecular Formular: C13H13N3O2
Molecular Mass: 243.26122
Monoisotopic Mass: 243.10077667
SMILES and InChIs

SMILES:
n1c(noc1CC#N)c1ccc(OC(C)C)cc1
Canonical SMILES:
N#CCc1onc(n1)c1ccc(cc1)OC(C)C
InChI:
InChI=1S/C13H13N3O2/c1-9(2)17-11-5-3-10(4-6-11)13-15-12(7-8-14)18-16-13/h3-6,9H,7H2,1-2H3
InChIKey:
IYRPYDNOACYODM-UHFFFAOYSA-N

Cite this record

CBID:72060 http://www.chembase.cn/molecule-72060.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
IUPAC Traditional name
2-[3-(4-isopropoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
Synonyms
[3-(4-Isopropoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem SID
162104253
PubChem CID
71300016

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077683 external link Add to cart Please log in.
Data Source Data ID
PubChem 71300016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.9124155  H Acceptors
H Donor LogD (pH = 5.5) 2.7378664 
LogD (pH = 7.4) 2.736553  Log P 2.737883 
Molar Refractivity 77.4799 cm3 Polarizability 25.443363 Å3
Polar Surface Area 71.94 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