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259180-65-9 molecular structure
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2-(4-oxopiperidin-1-yl)acetonitrile

ChemBase ID: 57605
Molecular Formular: C7H10N2O
Molecular Mass: 138.1671
Monoisotopic Mass: 138.07931295
SMILES and InChIs

SMILES:
C1CN(CCC1=O)CC#N
Canonical SMILES:
N#CCN1CCC(=O)CC1
InChI:
InChI=1S/C7H10N2O/c8-3-6-9-4-1-7(10)2-5-9/h1-2,4-6H2
InChIKey:
YTWDXILKGPTDNE-UHFFFAOYSA-N

Cite this record

CBID:57605 http://www.chembase.cn/molecule-57605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-oxopiperidin-1-yl)acetonitrile
IUPAC Traditional name
2-(4-oxopiperidin-1-yl)acetonitrile
Synonyms
2-(4-oxopiperidin-1-yl)acetonitrile
(4-Oxopiperidin-1-yl)acetonitrile
(4-oxo-1-piperidinyl)acetonitrile
CAS Number
259180-65-9
MDL Number
MFCD06657944
PubChem SID
162062368
PubChem CID
2760921

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760921 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.358805  H Acceptors
H Donor LogD (pH = 5.5) -0.2928279 
LogD (pH = 7.4) -0.2909589  Log P -0.29093504 
Molar Refractivity 37.5274 cm3 Polarizability 14.349289 Å3
Polar Surface Area 44.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
91 - 93°C expand Show data source
Hydrophobicity(logP)
-0.467 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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