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366453-22-7 molecular structure
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4-methoxy-2,3-dihydro-1H-isoindol-1-one

ChemBase ID: 289102
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
O=C1NCc2c1cccc2OC
Canonical SMILES:
COc1cccc2c1CNC2=O
InChI:
InChI=1S/C9H9NO2/c1-12-8-4-2-3-6-7(8)5-10-9(6)11/h2-4H,5H2,1H3,(H,10,11)
InChIKey:
ONNGVKRXGAJQKC-UHFFFAOYSA-N

Cite this record

CBID:289102 http://www.chembase.cn/molecule-289102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2,3-dihydro-1H-isoindol-1-one
IUPAC Traditional name
4-methoxy-2,3-dihydroisoindol-1-one
Synonyms
4-Methoxyisoindolin-1-one
4-METHOXY-2,3-DIHYDRO-ISOINDOL-1-ONE
CAS Number
366453-22-7
MDL Number
MFCD09701287
PubChem SID
180674633
PubChem CID
11672718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11672718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.361375  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 16.79638 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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