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190777-77-6 molecular structure
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5-bromo-1,2-dihydroisoquinolin-1-one

ChemBase ID: 288881
Molecular Formular: C9H6BrNO
Molecular Mass: 224.05404
Monoisotopic Mass: 222.96327582
SMILES and InChIs

SMILES:
O=c1[nH]ccc2c1cccc2Br
Canonical SMILES:
Brc1cccc2c1cc[nH]c2=O
InChI:
InChI=1S/C9H6BrNO/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,(H,11,12)
InChIKey:
UKIWLFJYNMJPEG-UHFFFAOYSA-N

Cite this record

CBID:288881 http://www.chembase.cn/molecule-288881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1,2-dihydroisoquinolin-1-one
IUPAC Traditional name
5-bromo-2H-isoquinolin-1-one
Synonyms
5-Bromoisoquinolin-1(2H)-one
CAS Number
190777-77-6
MDL Number
MFCD11557261
PubChem SID
180674412
PubChem CID
10466183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD213130 Please log in.
Data Source Data ID
PubChem 10466183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.715602  H Acceptors
H Donor LogD (pH = 5.5) 2.0929823 
LogD (pH = 7.4) 2.0929804  Log P 2.0929823 
Molar Refractivity 51.0586 cm3 Polarizability 18.778133 Å3
Polar Surface Area 29.1 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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