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109963-42-0 molecular structure
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N-(2,5-dimethylphenyl)-4-nitrobenzamide

ChemBase ID: 301742
Molecular Formular: C15H14N2O3
Molecular Mass: 270.28326
Monoisotopic Mass: 270.10044232
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)NC(=O)c1ccc(cc1)[N+](=O)[O-])C
Canonical SMILES:
Cc1ccc(c(c1)NC(=O)c1ccc(cc1)[N+](=O)[O-])C
InChI:
InChI=1S/C15H14N2O3/c1-10-3-4-11(2)14(9-10)16-15(18)12-5-7-13(8-6-12)17(19)20/h3-9H,1-2H3,(H,16,18)
InChIKey:
NQPHDZKVYYMRHR-UHFFFAOYSA-N

Cite this record

CBID:301742 http://www.chembase.cn/molecule-301742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,5-dimethylphenyl)-4-nitrobenzamide
IUPAC Traditional name
N-(2,5-dimethylphenyl)-4-nitrobenzamide
Synonyms
N-(2,5-Dimethylphenyl)-4-nitrobenzamide
CAS Number
109963-42-0
MDL Number
MFCD00034007

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.784315  H Acceptors
H Donor LogD (pH = 5.5) 4.0319576 
LogD (pH = 7.4) 4.0319557  Log P 4.0319576 
Molar Refractivity 78.9986 cm3 Polarizability 28.327118 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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