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1260664-94-5 molecular structure
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3-oxo-2,3-dihydro-1H-isoindole-5-carbaldehyde

ChemBase ID: 293032
Molecular Formular: C9H7NO2
Molecular Mass: 161.15738
Monoisotopic Mass: 161.04767847
SMILES and InChIs

SMILES:
O=C1NCc2ccc(cc12)C=O
Canonical SMILES:
O=Cc1ccc2c(c1)C(=O)NC2
InChI:
InChI=1S/C9H7NO2/c11-5-6-1-2-7-4-10-9(12)8(7)3-6/h1-3,5H,4H2,(H,10,12)
InChIKey:
CLDCSOQPDZYABK-UHFFFAOYSA-N

Cite this record

CBID:293032 http://www.chembase.cn/molecule-293032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-2,3-dihydro-1H-isoindole-5-carbaldehyde
IUPAC Traditional name
3-oxo-1,2-dihydroisoindole-5-carbaldehyde
Synonyms
3-Oxoisoindoline-5-carbaldehyde
CAS Number
1260664-94-5
PubChem SID
180678563
PubChem CID
70700926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70700926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.124874  H Acceptors
H Donor LogD (pH = 5.5) 0.51129174 
LogD (pH = 7.4) 0.5112911  Log P 0.5112918 
Molar Refractivity 45.1717 cm3 Polarizability 16.178907 Å3
Polar Surface Area 46.17 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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