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MFCD17167199 molecular structure
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3-(chloromethyl)-1,2-dihydroisoquinolin-1-one

ChemBase ID: 270056
Molecular Formular: C10H8ClNO
Molecular Mass: 193.62962
Monoisotopic Mass: 193.02944156
SMILES and InChIs

SMILES:
c1(=O)[nH]c(cc2c1cccc2)CCl
Canonical SMILES:
ClCc1cc2ccccc2c(=O)[nH]1
InChI:
InChI=1S/C10H8ClNO/c11-6-8-5-7-3-1-2-4-9(7)10(13)12-8/h1-5H,6H2,(H,12,13)
InChIKey:
YLUCNJSAEZTKQU-UHFFFAOYSA-N

Cite this record

CBID:270056 http://www.chembase.cn/molecule-270056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
3-(chloromethyl)-2H-isoquinolin-1-one
Synonyms
3-(chloromethyl)-1,2-dihydroisoquinolin-1-one
MDL Number
MFCD17167199
PubChem SID
164325966
PubChem CID
50988918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68730 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200351  H Acceptors
H Donor LogD (pH = 5.5) 1.8339843 
LogD (pH = 7.4) 1.8339782  Log P 1.8339844 
Molar Refractivity 53.8496 cm3 Polarizability 19.613056 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.374 expand Show data source
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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