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7506-46-9 molecular structure
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N-cyclohexyl-4-nitrobenzamide

ChemBase ID: 301314
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)NC1CCCCC1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])NC1CCCCC1
InChI:
InChI=1S/C13H16N2O3/c16-13(14-11-4-2-1-3-5-11)10-6-8-12(9-7-10)15(17)18/h6-9,11H,1-5H2,(H,14,16)
InChIKey:
SBVQWDFETIJLEC-UHFFFAOYSA-N

Cite this record

CBID:301314 http://www.chembase.cn/molecule-301314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclohexyl-4-nitrobenzamide
IUPAC Traditional name
N-cyclohexyl-4-nitrobenzamide
Synonyms
N-Cyclohexyl-4-nitrobenzamide
CAS Number
7506-46-9
MDL Number
MFCD00439005

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.976093  H Acceptors
H Donor LogD (pH = 5.5) 2.7868168 
LogD (pH = 7.4) 2.7868168  Log P 2.7868168 
Molar Refractivity 68.372 cm3 Polarizability 25.367994 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 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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