Home > Compound List > Compound details
30200-04-5 molecular structure
click picture or here to close

4-benzylpyrrolidin-2-one

ChemBase ID: 58137
Molecular Formular: C11H13NO
Molecular Mass: 175.22702
Monoisotopic Mass: 175.09971404
SMILES and InChIs

SMILES:
c1(ccccc1)CC1CNC(=O)C1
Canonical SMILES:
O=C1NCC(C1)Cc1ccccc1
InChI:
InChI=1S/C11H13NO/c13-11-7-10(8-12-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKey:
OKESWHAZOJRHIT-UHFFFAOYSA-N

Cite this record

CBID:58137 http://www.chembase.cn/molecule-58137.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzylpyrrolidin-2-one
IUPAC Traditional name
4-benzylpyrrolidin-2-one
Synonyms
4-Benzylpyrrolidin-2-one
4-benzyl-2-pyrrolidinone
CAS Number
30200-04-5
MDL Number
MFCD09864502
PubChem SID
162062900
PubChem CID
18784895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18784895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.821385  H Acceptors
H Donor LogD (pH = 5.5) 1.3637362 
LogD (pH = 7.4) 1.3637362  Log P 1.3637362 
Molar Refractivity 51.4255 cm3 Polarizability 20.016567 Å3
Polar Surface Area 29.1 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

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