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16156-90-4 molecular structure
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1-(2-iodoethyl)-2-methyl-5-nitro-1H-imidazole

ChemBase ID: 798524
Molecular Formular: C6H8IN3O2
Molecular Mass: 281.05109
Monoisotopic Mass: 280.96612451
SMILES and InChIs

SMILES:
n1(c(ncc1[N+](=O)[O-])C)CCI
Canonical SMILES:
ICCn1c(C)ncc1[N+](=O)[O-]
InChI:
InChI=1S/C6H8IN3O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3H2,1H3
InChIKey:
ROXLQGHOPINWFU-UHFFFAOYSA-N

Cite this record

CBID:798524 http://www.chembase.cn/molecule-798524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-iodoethyl)-2-methyl-5-nitro-1H-imidazole
IUPAC Traditional name
1-(2-iodoethyl)-2-methyl-5-nitroimidazole
Synonyms
1-(2-iodoethyl)-2-methyl-5-nitro-1h-imidazole
1-(2-iodoethyl)-2-methyl-5-nitro-imidazole
CAS Number
16156-90-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3546647  LogD (pH = 7.4) 1.355141 
Log P 1.3551471  Molar Refractivity 51.6535 cm3
Polarizability 19.767906 Å3 Polar Surface Area 60.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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

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