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36293-10-4 molecular structure
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N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide

ChemBase ID: 301010
Molecular Formular: C15H13N3O5
Molecular Mass: 315.28082
Monoisotopic Mass: 315.08552053
SMILES and InChIs

SMILES:
Cc1ccc(c(c1)C)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
Cc1ccc(c(c1)C)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C15H13N3O5/c1-9-3-4-14(10(2)5-9)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8H,1-2H3,(H,16,19)
InChIKey:
KLLCTAKEONEBOK-UHFFFAOYSA-N

Cite this record

CBID:301010 http://www.chembase.cn/molecule-301010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide
IUPAC Traditional name
N-(2,4-dimethylphenyl)-3,5-dinitrobenzamide
Synonyms
N-(2,4-Dimethylphenyl)-3,5-dinitrobenzamide
CAS Number
36293-10-4
MDL Number
MFCD00393789

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.76902  H Acceptors
H Donor LogD (pH = 5.5) 3.9719415 
LogD (pH = 7.4) 3.971924  Log P 3.9719417 
Molar Refractivity 86.3233 cm3 Polarizability 30.276073 Å3
Polar Surface Area 120.74 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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