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94009-16-2 molecular structure
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1-(2-methyl-5-nitrophenyl)-1H-pyrrole

ChemBase ID: 42290
Molecular Formular: C11H10N2O2
Molecular Mass: 202.2093
Monoisotopic Mass: 202.07422757
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C)n1cccc1)[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(cc1n1cccc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H10N2O2/c1-9-4-5-10(13(14)15)8-11(9)12-6-2-3-7-12/h2-8H,1H3
InChIKey:
FJBOAUNBXJQBMZ-UHFFFAOYSA-N

Cite this record

CBID:42290 http://www.chembase.cn/molecule-42290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methyl-5-nitrophenyl)-1H-pyrrole
IUPAC Traditional name
1-(2-methyl-5-nitrophenyl)pyrrole
Synonyms
1-(2-Methyl-5-nitrophenyl)-1H-pyrrole
CAS Number
94009-16-2
MDL Number
MFCD02665237
PubChem SID
162047053
PubChem CID
13354160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13354160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9826  LogD (pH = 7.4) 2.9826 
Log P 2.9826  Molar Refractivity 68.1763 cm3
Polarizability 21.92742 Å3 Polar Surface Area 50.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118 - 120 °C @ 0.05mBar 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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