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33265-60-0 molecular structure
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1-(2-nitrophenyl)-1H-pyrrole

ChemBase ID: 80944
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
[N+](=O)(c1ccccc1n1cccc1)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccccc1n1cccc1
InChI:
InChI=1S/C10H8N2O2/c13-12(14)10-6-2-1-5-9(10)11-7-3-4-8-11/h1-8H
InChIKey:
UQNRTIQURQZGKL-UHFFFAOYSA-N

Cite this record

CBID:80944 http://www.chembase.cn/molecule-80944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-nitrophenyl)-1H-pyrrole
IUPAC Traditional name
1-(2-nitrophenyl)pyrrole
Synonyms
1-(2-nitrophenyl)-1H-pyrrole
2-(1-Pyrrolyl)nitrobenzene
1-(2-Nitrophenyl)pyrrole
1-(2-硝基苄基)吡咯
CAS Number
33265-60-0
MDL Number
MFCD00047062
PubChem SID
162068063
PubChem CID
520611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8747487  LogD (pH = 7.4) 2.8747487 
Log P 2.8747487  Molar Refractivity 62.1309 cm3
Polarizability 20.172997 Å3 Polar Surface Area 48.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60°C expand Show data source
Boiling Point
130°C/0.4mm expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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