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5732-87-6 molecular structure
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2-cyclopentylacetonitrile

ChemBase ID: 53594
Molecular Formular: C7H11N
Molecular Mass: 109.16894
Monoisotopic Mass: 109.08914936
SMILES and InChIs

SMILES:
N#CCC1CCCC1
Canonical SMILES:
N#CCC1CCCC1
InChI:
InChI=1S/C7H11N/c8-6-5-7-3-1-2-4-7/h7H,1-5H2
InChIKey:
BKMDIBDWHXWKSV-UHFFFAOYSA-N

Cite this record

CBID:53594 http://www.chembase.cn/molecule-53594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopentylacetonitrile
IUPAC Traditional name
2-cyclopentylacetonitrile
Synonyms
Cyclopentylacetonitrile
CAS Number
5732-87-6
MDL Number
MFCD00058671
PubChem SID
162058357
PubChem CID
79809

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058429 external link Add to cart Please log in.
Data Source Data ID
PubChem 79809 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6921382  LogD (pH = 7.4) 1.6921382 
Log P 1.6921382  Molar Refractivity 32.7993 cm3
Polarizability 12.736512 Å3 Polar Surface Area 23.79 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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