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MFCD00047120 molecular structure
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1-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 91528
Molecular Formular: C11H8N2O5
Molecular Mass: 248.19162
Monoisotopic Mass: 248.04332137
SMILES and InChIs

SMILES:
N1(c2ccc(cc2[N+](=O)[O-])OC)C(=O)C=CC1=O
Canonical SMILES:
COc1ccc(c(c1)[N+](=O)[O-])N1C(=O)C=CC1=O
InChI:
InChI=1S/C11H8N2O5/c1-18-7-2-3-8(9(6-7)13(16)17)12-10(14)4-5-11(12)15/h2-6H,1H3
InChIKey:
ZHWGRLDBELYMCJ-UHFFFAOYSA-N

Cite this record

CBID:91528 http://www.chembase.cn/molecule-91528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methoxy-2-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(4-methoxy-2-nitrophenyl)pyrrole-2,5-dione
Synonyms
N-(4-Methoxy-2-nitrophenyl)maleimide
1-(4-Methoxy-2-nitro-phenyl)-pyrrole-2,5-dione
MDL Number
MFCD00047120
PubChem SID
162078227
PubChem CID
2732117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2732117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.028044  LogD (pH = 7.4) 1.0280445 
Log P 1.0280445  Molar Refractivity 61.8136 cm3
Polarizability 22.518747 Å3 Polar Surface Area 92.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.561 expand Show data source
Storage Warning
Irritant 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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