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1186405-08-2 molecular structure
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3-(benzyloxy)-N-methoxy-N-methyl-4-nitrobenzamide

ChemBase ID: 45028
Molecular Formular: C16H16N2O5
Molecular Mass: 316.30864
Monoisotopic Mass: 316.10592162
SMILES and InChIs

SMILES:
[N+](=O)(c1c(cc(C(=O)N(OC)C)cc1)OCc1ccccc1)[O-]
Canonical SMILES:
CON(C(=O)c1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-])C
InChI:
InChI=1S/C16H16N2O5/c1-17(22-2)16(19)13-8-9-14(18(20)21)15(10-13)23-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKey:
JKNTVVNARGYEOW-UHFFFAOYSA-N

Cite this record

CBID:45028 http://www.chembase.cn/molecule-45028.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzyloxy)-N-methoxy-N-methyl-4-nitrobenzamide
IUPAC Traditional name
3-(benzyloxy)-N-methoxy-N-methyl-4-nitrobenzamide
Synonyms
3-(Benzyloxy)-N-methoxy-N-methyl-4-nitrobenzenecarboxamide
3-(Benzyloxy)-N-methoxy-N-methyl-4-nitrobenzamide
CAS Number
1186405-08-2
MDL Number
MFCD12827824
PubChem SID
162049791
PubChem CID
45588351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9291272  LogD (pH = 7.4) 2.9291272 
Log P 2.9291272  Molar Refractivity 84.6805 cm3
Polarizability 31.554306 Å3 Polar Surface Area 84.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
73 - 75 °C expand Show data source
73-75°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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