Home > Compound List > Compound details
37778-22-6 molecular structure
click picture or here to close

3-bromo-4-methyl-1,2-dihydroquinolin-2-one

ChemBase ID: 37070
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c(c(=O)[nH]2)Br)C
Canonical SMILES:
O=c1[nH]c2ccccc2c(c1Br)C
InChI:
InChI=1S/C10H8BrNO/c1-6-7-4-2-3-5-8(7)12-10(13)9(6)11/h2-5H,1H3,(H,12,13)
InChIKey:
ATONPIUAJAKDQK-UHFFFAOYSA-N

Cite this record

CBID:37070 http://www.chembase.cn/molecule-37070.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-methyl-1,2-dihydroquinolin-2-one
IUPAC Traditional name
3-bromo-4-methyl-1H-quinolin-2-one
Synonyms
3-Bromo-4-methylquinolin-2(1H)-one
CAS Number
37778-22-6
MDL Number
MFCD01740154
PubChem SID
161000377
PubChem CID
37832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
039864 external link Add to cart Please log in.
Data Source Data ID
PubChem 37832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.772017  H Acceptors
H Donor LogD (pH = 5.5) 2.7220306 
LogD (pH = 7.4) 2.7220287  Log P 2.7220306 
Molar Refractivity 57.1705 cm3 Polarizability 20.707056 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle