Home > Compound List > Compound details
162104039 molecular structure
click picture or here to close

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

ChemBase ID: 72130
Molecular Formular: C12H11N3O3
Molecular Mass: 245.23404
Monoisotopic Mass: 245.08004123
SMILES and InChIs

SMILES:
c1(nc(on1)CC#N)c1c(cc(cc1)OC)OC
Canonical SMILES:
N#CCc1onc(n1)c1ccc(cc1OC)OC
InChI:
InChI=1S/C12H11N3O3/c1-16-8-3-4-9(10(7-8)17-2)12-14-11(5-6-13)18-15-12/h3-4,7H,5H2,1-2H3
InChIKey:
RKKAFIJZMBCGSM-UHFFFAOYSA-N

Cite this record

CBID:72130 http://www.chembase.cn/molecule-72130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
IUPAC Traditional name
2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
Synonyms
[3-(2,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
PubChem SID
162104039
PubChem CID
71299961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077753 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.898432  H Acceptors
H Donor LogD (pH = 5.5) 1.7815032 
LogD (pH = 7.4) 1.7801468  Log P 1.7815205 
Molar Refractivity 74.7757 cm3 Polarizability 24.318785 Å3
Polar Surface Area 81.17 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