Home > Compound List > Compound details
162104229 molecular structure
click picture or here to close

N-(2H-1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide

ChemBase ID: 72433
Molecular Formular: C15H12ClNO3
Molecular Mass: 289.71368
Monoisotopic Mass: 289.05057093
SMILES and InChIs

SMILES:
C(=O)(Nc1cc2c(OCO2)cc1)C(c1ccccc1)Cl
Canonical SMILES:
O=C(C(c1ccccc1)Cl)Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C15H12ClNO3/c16-14(10-4-2-1-3-5-10)15(18)17-11-6-7-12-13(8-11)20-9-19-12/h1-8,14H,9H2,(H,17,18)
InChIKey:
CJKPHZOORSQRPB-UHFFFAOYSA-N

Cite this record

CBID:72433 http://www.chembase.cn/molecule-72433.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2H-1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
Synonyms
N-1,3-Benzodioxol-5-yl-2-chloro-2-phenylacetamide
PubChem SID
162104229
PubChem CID
43082476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
078057 external link Add to cart Please log in.
Data Source Data ID
PubChem 43082476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.171157  H Acceptors
H Donor LogD (pH = 5.5) 3.307963 
LogD (pH = 7.4) 3.3079622  Log P 3.307963 
Molar Refractivity 75.799 cm3 Polarizability 29.108313 Å3
Polar Surface Area 47.56 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

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