Home > Compound List > Compound details
1215295-98-9 molecular structure
click picture or here to close

3-ethyl-1,2-oxazole-5-carbonitrile

ChemBase ID: 58594
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
c1(cc(no1)CC)C#N
Canonical SMILES:
CCc1noc(c1)C#N
InChI:
InChI=1S/C6H6N2O/c1-2-5-3-6(4-7)9-8-5/h3H,2H2,1H3
InChIKey:
JDLXCIXVOCNMRJ-UHFFFAOYSA-N

Cite this record

CBID:58594 http://www.chembase.cn/molecule-58594.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1,2-oxazole-5-carbonitrile
IUPAC Traditional name
3-ethyl-1,2-oxazole-5-carbonitrile
Synonyms
3-Ethylisoxazole-5-carbonitrile
3-ethyl-5-isoxazolecarbonitrile
CAS Number
1215295-98-9
MDL Number
MFCD14702888
PubChem SID
162063357
PubChem CID
46318393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.94579303  LogD (pH = 7.4) 0.9457945 
Log P 0.9457945  Molar Refractivity 32.3175 cm3
Polarizability 11.791619 Å3 Polar Surface Area 49.82 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
TSCA Listed
false 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