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68019-66-9 molecular structure
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1-[(4-methoxyphenyl)methyl]-4-nitro-1H-imidazole

ChemBase ID: 71087
Molecular Formular: C11H11N3O3
Molecular Mass: 233.22334
Monoisotopic Mass: 233.08004123
SMILES and InChIs

SMILES:
c1nc(cn1Cc1ccc(cc1)OC)[N+](=O)[O-]
Canonical SMILES:
COc1ccc(cc1)Cn1cnc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C11H11N3O3/c1-17-10-4-2-9(3-5-10)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3
InChIKey:
VAXHFZPLOZDEGZ-UHFFFAOYSA-N

Cite this record

CBID:71087 http://www.chembase.cn/molecule-71087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methoxyphenyl)methyl]-4-nitro-1H-imidazole
IUPAC Traditional name
1-[(4-methoxyphenyl)methyl]-4-nitroimidazole
Synonyms
1-(4-Methoxybenzyl)-4-nitro-1H-imidazole
CAS Number
68019-66-9
PubChem SID
162036792
PubChem CID
824885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 824885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1796954  LogD (pH = 7.4) 2.1796954 
Log P 2.1796954  Molar Refractivity 61.6193 cm3
Polarizability 22.938904 Å3 Polar Surface Area 70.19 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
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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