Home > Compound List > Compound details
135277-07-5 molecular structure
click picture or here to close

2-(pyrrolidin-1-ylmethyl)benzonitrile

ChemBase ID: 250198
Molecular Formular: C12H14N2
Molecular Mass: 186.25296
Monoisotopic Mass: 186.11569846
SMILES and InChIs

SMILES:
N#Cc1c(CN2CCCC2)cccc1
Canonical SMILES:
N#Cc1ccccc1CN1CCCC1
InChI:
InChI=1S/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2
InChIKey:
SGOHCCLAFSXLCP-UHFFFAOYSA-N

Cite this record

CBID:250198 http://www.chembase.cn/molecule-250198.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidin-1-ylmethyl)benzonitrile
IUPAC Traditional name
2-(pyrrolidin-1-ylmethyl)benzonitrile
Synonyms
2-(pyrrolidin-1-ylmethyl)benzonitrile
CAS Number
135277-07-5
MDL Number
MFCD07339548
PubChem SID
164306108
PubChem CID
7130786

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14435 external link Add to cart Please log in.
Data Source Data ID
PubChem 7130786 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.29858887  LogD (pH = 7.4) 1.4664592 
Log P 2.1765363  Molar Refractivity 57.8633 cm3
Polarizability 22.184788 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.183 expand Show data source
Purity
95% 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