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5044-22-4 molecular structure
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2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole

ChemBase ID: 15959
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
n1(c(ccc1C)C)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(n1c1ccc(cc1)[N+](=O)[O-])C
InChI:
InChI=1S/C12H12N2O2/c1-9-3-4-10(2)13(9)11-5-7-12(8-6-11)14(15)16/h3-8H,1-2H3
InChIKey:
JXJRCFOGAIXRCU-UHFFFAOYSA-N

Cite this record

CBID:15959 http://www.chembase.cn/molecule-15959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrole
IUPAC Traditional name
2,5-dimethyl-1-(4-nitrophenyl)pyrrole
Synonyms
1-(4-Nitrophenyl)-2,5-dimethylpyrrole
2,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrrole
2,5-二甲基-1-(4-硝基苯基)-1H-吡咯
CAS Number
5044-22-4
MDL Number
MFCD00085038
PubChem SID
160979266
PubChem CID
459085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 459085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2738712  LogD (pH = 7.4) 3.2738712 
Log P 3.2738712  Molar Refractivity 72.4303 cm3
Polarizability 23.69066 Å3 Polar Surface Area 48.07 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
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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