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304468-42-6 molecular structure
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5'-bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one

ChemBase ID: 50699
Molecular Formular: C13H14BrNO
Molecular Mass: 280.16036
Monoisotopic Mass: 279.02587607
SMILES and InChIs

SMILES:
C1(=O)Nc2c(C31CCCCC3)cc(cc2)Br
Canonical SMILES:
O=C1Nc2c(C31CCCCC3)cc(cc2)Br
InChI:
InChI=1S/C13H14BrNO/c14-9-4-5-11-10(8-9)13(12(16)15-11)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey:
MOCOBMQLHAVEMT-UHFFFAOYSA-N

Cite this record

CBID:50699 http://www.chembase.cn/molecule-50699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5'-bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one
IUPAC Traditional name
5'-bromo-1'H-spiro[cyclohexane-1,3'-indole]-2'-one
Synonyms
5'-Bromo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-2'-one
CAS Number
304468-42-6
MDL Number
MFCD12964079
PubChem SID
162055462
PubChem CID
11471496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11471496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.191042  H Acceptors
H Donor LogD (pH = 5.5) 3.8097835 
LogD (pH = 7.4) 3.8097827  Log P 3.8097835 
Molar Refractivity 68.284 cm3 Polarizability 25.716057 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
197 - 198 °C expand Show data source
Hydrophobicity(logP)
3.819 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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