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53534-14-8 molecular structure
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1-(3-bromophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 91521
Molecular Formular: C10H6BrNO2
Molecular Mass: 252.06414
Monoisotopic Mass: 250.95819044
SMILES and InChIs

SMILES:
N1(c2cc(ccc2)Br)C(=O)C=CC1=O
Canonical SMILES:
Brc1cccc(c1)N1C(=O)C=CC1=O
InChI:
InChI=1S/C10H6BrNO2/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(12)14/h1-6H
InChIKey:
KJJYDECLTBAKCK-UHFFFAOYSA-N

Cite this record

CBID:91521 http://www.chembase.cn/molecule-91521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(3-bromophenyl)pyrrole-2,5-dione
Synonyms
1-(3-Bromophenyl)-1H-pyrrole-2,5-dione
N-(3-Bromophenyl)maleimide
N-(3-溴苯基)马来酰亚胺
CAS Number
53534-14-8
MDL Number
MFCD00175233
MFCD01026470
PubChem SID
162078220
PubChem CID
708855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 708855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0144835  LogD (pH = 7.4) 2.0144842 
Log P 2.0144842  Molar Refractivity 55.6485 cm3
Polarizability 20.87344 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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