Home > Compound List > Compound details
35493-00-6 molecular structure
click picture or here to close

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

ChemBase ID: 310723
Molecular Formular: C11H11NO4
Molecular Mass: 221.20934
Monoisotopic Mass: 221.06880784
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)Nc1cc2c(OCO2)cc1
Canonical SMILES:
O=C(Nc1ccc2c(c1)OCO2)CC(=O)C
InChI:
InChI=1S/C11H11NO4/c1-7(13)4-11(14)12-8-2-3-9-10(5-8)16-6-15-9/h2-3,5H,4,6H2,1H3,(H,12,14)
InChIKey:
GNHMASLUAKCYBK-UHFFFAOYSA-N

Cite this record

CBID:310723 http://www.chembase.cn/molecule-310723.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)-3-oxobutanamide
IUPAC Traditional name
N-(2H-1,3-benzodioxol-5-yl)-3-oxobutanamide
Synonyms
N-1,3-benzodioxol-5-yl-3-oxobutanamide
CAS Number
35493-00-6
MDL Number
MFCD00744554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 5267750 external link Add to cart
Data Source Data ID Price
ChemBridge
5267750 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0560406  LogD (pH = 7.4) 1.0558041 
Log P 1.0560436  Molar Refractivity 56.5831 cm3
Polarizability 21.491474 Å3 Polar Surface Area 64.63 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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