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132680-54-7 molecular structure
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6-methoxy-2,3-dihydro-1H-isoindol-1-one

ChemBase ID: 286981
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
O=C1NCc2c1cc(OC)cc2
Canonical SMILES:
COc1ccc2c(c1)C(=O)NC2
InChI:
InChI=1S/C9H9NO2/c1-12-7-3-2-6-5-10-9(11)8(6)4-7/h2-4H,5H2,1H3,(H,10,11)
InChIKey:
JHEFFTKSFOORGS-UHFFFAOYSA-N

Cite this record

CBID:286981 http://www.chembase.cn/molecule-286981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-2,3-dihydro-1H-isoindol-1-one
IUPAC Traditional name
6-methoxy-2,3-dihydroisoindol-1-one
Synonyms
6-Methoxyisoindolin-1-one
CAS Number
132680-54-7
PubChem SID
180672512
PubChem CID
14005623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD109558 Please log in.
Data Source Data ID
PubChem 14005623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.966588  H Acceptors
H Donor LogD (pH = 5.5) 0.64111817 
LogD (pH = 7.4) 0.6411181  Log P 0.6411182 
Molar Refractivity 45.0509 cm3 Polarizability 16.79614 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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