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591769-05-0 molecular structure
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3-cyclopentylprop-2-enenitrile

ChemBase ID: 800442
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
C(=CC#N)C1CCCC1
Canonical SMILES:
N#CC=CC1CCCC1
InChI:
InChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2
InChIKey:
VMELXYJYSXXORF-UHFFFAOYSA-N

Cite this record

CBID:800442 http://www.chembase.cn/molecule-800442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclopentylprop-2-enenitrile
IUPAC Traditional name
3-cyclopentylprop-2-enenitrile
Synonyms
3-Cyclopentylacrylonitrile
CAS Number
591769-05-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O16429 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O16429 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.301197  LogD (pH = 7.4) 2.301197 
Log P 2.301197  Molar Refractivity 38.4936 cm3
Polarizability 14.343482 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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