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204651-40-1 molecular structure
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2-(oxan-4-ylidene)acetonitrile

ChemBase ID: 75664
Molecular Formular: C7H9NO
Molecular Mass: 123.15246
Monoisotopic Mass: 123.06841391
SMILES and InChIs

SMILES:
O1CCC(=CC#N)CC1
Canonical SMILES:
N#CC=C1CCOCC1
InChI:
InChI=1S/C7H9NO/c8-4-1-7-2-5-9-6-3-7/h1H,2-3,5-6H2
InChIKey:
XITDIIYCZBJKTM-UHFFFAOYSA-N

Cite this record

CBID:75664 http://www.chembase.cn/molecule-75664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(oxan-4-ylidene)acetonitrile
IUPAC Traditional name
2-(oxan-4-ylidene)acetonitrile
Synonyms
2-(Dihydro-2H-pyran-4(3H)-ylidene)acetonitrile
(Tetrahydro-4H-pyran-4-ylidene)acetonitrile
CAS Number
204651-40-1
MDL Number
MFCD09800849
PubChem SID
162040582
PubChem CID
19817576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19817576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.56504273  LogD (pH = 7.4) 0.56504273 
Log P 0.56504273  Molar Refractivity 35.7755 cm3
Polarizability 13.189182 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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