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22711-24-6 molecular structure
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1-(4-nitrophenyl)-2-phenylethane-1,2-dione

ChemBase ID: 85737
Molecular Formular: C14H9NO4
Molecular Mass: 255.22556
Monoisotopic Mass: 255.05315777
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1)C(=O)C(=O)c1ccccc1)[O-]
Canonical SMILES:
O=C(C(=O)c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
InChIKey:
GPDKREBNFFEDHW-UHFFFAOYSA-N

Cite this record

CBID:85737 http://www.chembase.cn/molecule-85737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)-2-phenylethane-1,2-dione
IUPAC Traditional name
1-(4-nitrophenyl)-2-phenylethane-1,2-dione
Synonyms
1-(4-nitrophenyl)-2-phenylethane-1,2-dione
CAS Number
22711-24-6
MDL Number
MFCD00173724
PubChem SID
162072853
PubChem CID
283893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR28786 external link Add to cart Please log in.
Data Source Data ID
PubChem 283893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1847107  LogD (pH = 7.4) 3.1847107 
Log P 3.1847107  Molar Refractivity 69.3975 cm3
Polarizability 25.580877 Å3 Polar Surface Area 79.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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