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77-57-6 molecular structure
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1-phenylcyclopentane-1-carbonitrile

ChemBase ID: 85892
Molecular Formular: C12H13N
Molecular Mass: 171.23832
Monoisotopic Mass: 171.10479942
SMILES and InChIs

SMILES:
N#CC1(c2ccccc2)CCCC1
Canonical SMILES:
N#CC1(CCCC1)c1ccccc1
InChI:
InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey:
GDXMFFGTPGAGGX-UHFFFAOYSA-N

Cite this record

CBID:85892 http://www.chembase.cn/molecule-85892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylcyclopentane-1-carbonitrile
IUPAC Traditional name
1-phenylcyclopentane-1-carbonitrile
Synonyms
1-phenylcyclopentanecarbonitrile
CAS Number
77-57-6
MDL Number
MFCD00001358
PubChem SID
162073008
PubChem CID
66168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 66168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.193355  LogD (pH = 7.4) 3.193355 
Log P 3.193355  Molar Refractivity 52.8202 cm3
Polarizability 20.512758 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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