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90892-09-4 molecular structure
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2-bromo-1-(pyrrolidin-1-yl)ethan-1-one

ChemBase ID: 16183
Molecular Formular: C6H10BrNO
Molecular Mass: 192.0537
Monoisotopic Mass: 190.99457595
SMILES and InChIs

SMILES:
N1(C(=O)CBr)CCCC1
Canonical SMILES:
BrCC(=O)N1CCCC1
InChI:
InChI=1S/C6H10BrNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
InChIKey:
SPHXSIXITGVYAA-UHFFFAOYSA-N

Cite this record

CBID:16183 http://www.chembase.cn/molecule-16183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(pyrrolidin-1-yl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(pyrrolidin-1-yl)ethanone
Synonyms
2-bromo-1-(pyrrolidin-1-yl)ethan-1-one
2-Bromo-1-(1-pyrrolidinyl)-1-ethanone
CAS Number
90892-09-4
MDL Number
MFCD06800371
PubChem SID
160979490
PubChem CID
11106188

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11106188 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5457004  LogD (pH = 7.4) 0.5457004 
Log P 0.5457004  Molar Refractivity 39.537 cm3
Polarizability 15.128572 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.175 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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