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158205-18-6 molecular structure
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N-(6-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide

ChemBase ID: 804736
Molecular Formular: C11H10BrNO2
Molecular Mass: 268.1066
Monoisotopic Mass: 266.98949057
SMILES and InChIs

SMILES:
CC(=O)Nc1c(cc2C(=O)CCc2c1)Br
Canonical SMILES:
CC(=O)Nc1cc2CCC(=O)c2cc1Br
InChI:
InChI=1S/C11H10BrNO2/c1-6(14)13-10-4-7-2-3-11(15)8(7)5-9(10)12/h4-5H,2-3H2,1H3,(H,13,14)
InChIKey:
YHERMLQVYMECSV-UHFFFAOYSA-N

Cite this record

CBID:804736 http://www.chembase.cn/molecule-804736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(6-bromo-1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide
IUPAC Traditional name
N-(6-bromo-1-oxo-2,3-dihydroinden-5-yl)acetamide
Synonyms
N-(6-BROMO-2,3-DIHYDRO-1-OXO-1H-INDEN-5-YL)ACETAMIDE
CAS Number
158205-18-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21894 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21894 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.729559  H Acceptors
H Donor LogD (pH = 5.5) 1.843019 
LogD (pH = 7.4) 1.8430171  Log P 1.843019 
Molar Refractivity 62.2115 cm3 Polarizability 22.924479 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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