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875071-97-9 molecular structure
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5'-bromo-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-2'-one

ChemBase ID: 289592
Molecular Formular: C10H8BrNO
Molecular Mass: 238.08062
Monoisotopic Mass: 236.97892588
SMILES and InChIs

SMILES:
Brc1ccc2NC(=O)C3(CC3)c2c1
Canonical SMILES:
Brc1ccc2c(c1)C1(CC1)C(=O)N2
InChI:
InChI=1S/C10H8BrNO/c11-6-1-2-8-7(5-6)10(3-4-10)9(13)12-8/h1-2,5H,3-4H2,(H,12,13)
InChIKey:
MLDCRGSPMVDRHI-UHFFFAOYSA-N

Cite this record

CBID:289592 http://www.chembase.cn/molecule-289592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5'-bromo-1',2'-dihydrospiro[cyclopropane-1,3'-indole]-2'-one
IUPAC Traditional name
5'-bromo-1'H-spiro[cyclopropane-1,3'-indole]-2'-one
Synonyms
5'-Bromospiro[cyclopropane-1,3'-indolin]-2'-one
CAS Number
875071-97-9
PubChem SID
180675123
PubChem CID
68991950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD224210 Please log in.
Data Source Data ID
PubChem 68991950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.190976  H Acceptors
H Donor LogD (pH = 5.5) 2.4760776 
LogD (pH = 7.4) 2.4760768  Log P 2.4760776 
Molar Refractivity 54.481 cm3 Polarizability 20.262115 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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