Home > Compound List > Compound details
100-45-8 molecular structure
click picture or here to close

cyclohex-3-ene-1-carbonitrile

ChemBase ID: 110138
Molecular Formular: C7H9N
Molecular Mass: 107.15306
Monoisotopic Mass: 107.07349929
SMILES and InChIs

SMILES:
N#CC1CCC=CC1
Canonical SMILES:
N#CC1CCC=CC1
InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
InChIKey:
GYBNBQFUPDFFQX-UHFFFAOYSA-N

Cite this record

CBID:110138 http://www.chembase.cn/molecule-110138.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohex-3-ene-1-carbonitrile
IUPAC Traditional name
3-cyclohexene-1-carbonitrile
Synonyms
3-CYCLOHEXENE-1-CARBOXYLIC ACID NITRILE
CAS Number
100-45-8
PubChem SID
162096423
PubChem CID
66013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213887 external link Add to cart Please log in.
Data Source Data ID
PubChem 66013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5861837  LogD (pH = 7.4) 1.5861837 
Log P 1.5861837  Molar Refractivity 33.9418 cm3
Polarizability 12.498306 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
GW2625000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle