Home > Compound List > Compound details
4295-99-2 molecular structure
click picture or here to close

oxane-4-carbonitrile

ChemBase ID: 34341
Molecular Formular: C6H9NO
Molecular Mass: 111.14176
Monoisotopic Mass: 111.06841391
SMILES and InChIs

SMILES:
C1COCCC1C#N
Canonical SMILES:
N#CC1CCOCC1
InChI:
InChI=1S/C6H9NO/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
InChIKey:
RLZJFTOYCVIYLE-UHFFFAOYSA-N

Cite this record

CBID:34341 http://www.chembase.cn/molecule-34341.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxane-4-carbonitrile
IUPAC Traditional name
oxane-4-carbonitrile
Synonyms
Tetrahydro-2H-pyran-4-carbonitrile
oxane-4-carbonitrile
4-Cyanotetrahydro-4H-pyran
CAS Number
4295-99-2
MDL Number
MFCD08690357
PubChem SID
160997648
PubChem CID
11815837

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.25560895  LogD (pH = 7.4) 0.25560895 
Log P 0.25560895  Molar Refractivity 30.3737 cm3
Polarizability 11.598407 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.762 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% 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