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3393-96-2 molecular structure
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N-(4-nitrophenyl)benzamide

ChemBase ID: 7939
Molecular Formular: C13H10N2O3
Molecular Mass: 242.2301
Monoisotopic Mass: 242.06914219
SMILES and InChIs

SMILES:
c1cccc(c1)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=C(c1ccccc1)Nc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H10N2O3/c16-13(10-4-2-1-3-5-10)14-11-6-8-12(9-7-11)15(17)18/h1-9H,(H,14,16)
InChIKey:
GMGQGZYFQSCZCW-UHFFFAOYSA-N

Cite this record

CBID:7939 http://www.chembase.cn/molecule-7939.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-nitrophenyl)benzamide
IUPAC Traditional name
N-(4-nitrophenyl)benzamide
Synonyms
4'-Nitrobenzanilide
CAS Number
3393-96-2
MDL Number
MFCD00024619
PubChem SID
160971246
PubChem CID
76930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
003266 external link Add to cart Please log in.
Data Source Data ID
PubChem 76930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.746451  H Acceptors
H Donor LogD (pH = 5.5) 3.0051124 
LogD (pH = 7.4) 3.004929  Log P 3.0051148 
Molar Refractivity 68.9162 cm3 Polarizability 24.803345 Å3
Polar Surface Area 74.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
202-204°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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