Home > Compound List > Compound details
934389-18-1 molecular structure
click picture or here to close

7-methoxy-2,3-dihydro-1H-isoindol-1-one

ChemBase ID: 815628
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
C1(=O)NCc2c1c(ccc2)OC
Canonical SMILES:
COc1cccc2c1C(=O)NC2
InChI:
InChI=1S/C9H9NO2/c1-12-7-4-2-3-6-5-10-9(11)8(6)7/h2-4H,5H2,1H3,(H,10,11)
InChIKey:
JHEBWQWNBLZBSG-UHFFFAOYSA-N

Cite this record

CBID:815628 http://www.chembase.cn/molecule-815628.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-2,3-dihydro-1H-isoindol-1-one
IUPAC Traditional name
7-methoxy-2,3-dihydroisoindol-1-one
Synonyms
7-methoxyisoindolin-1-one
CAS Number
934389-18-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37987 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37987 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.4085655  H Acceptors
H Donor LogD (pH = 5.5) 0.64111817 
LogD (pH = 7.4) 0.6411178  Log P 0.6411182 
Molar Refractivity 45.0509 cm3 Polarizability 16.798203 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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