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120122-47-6 molecular structure
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2,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethan-1-one

ChemBase ID: 53119
Molecular Formular: C7H5Cl3N2O3
Molecular Mass: 271.4852
Monoisotopic Mass: 269.93657507
SMILES and InChIs

SMILES:
c1c(cc(n1C)C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
Canonical SMILES:
O=C(C(Cl)(Cl)Cl)c1cc(cn1C)[N+](=O)[O-]
InChI:
InChI=1S/C7H5Cl3N2O3/c1-11-3-4(12(14)15)2-5(11)6(13)7(8,9)10/h2-3H,1H3
InChIKey:
WASYNLWEPOHNBM-UHFFFAOYSA-N

Cite this record

CBID:53119 http://www.chembase.cn/molecule-53119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethan-1-one
IUPAC Traditional name
2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone
Synonyms
2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanone
2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanone
CAS Number
120122-47-6
MDL Number
MFCD03789117
PubChem SID
162057882
PubChem CID
2759966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4468272  LogD (pH = 7.4) 2.4468272 
Log P 2.4468272  Molar Refractivity 57.8289 cm3
Polarizability 21.348871 Å3 Polar Surface Area 65.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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