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82153-22-8 molecular structure
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3,5-dinitropyridine-2-carbonitrile

ChemBase ID: 804318
Molecular Formular: C6H2N4O4
Molecular Mass: 194.10448
Monoisotopic Mass: 194.00760456
SMILES and InChIs

SMILES:
n1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C#N
Canonical SMILES:
N#Cc1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C6H2N4O4/c7-2-5-6(10(13)14)1-4(3-8-5)9(11)12/h1,3H
InChIKey:
GYRHRSFWOQGHKQ-UHFFFAOYSA-N

Cite this record

CBID:804318 http://www.chembase.cn/molecule-804318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dinitropyridine-2-carbonitrile
IUPAC Traditional name
3,5-dinitropyridine-2-carbonitrile
Synonyms
3,5-DINITROPYRIDINE-2-CARBONITRILE
CAS Number
82153-22-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21241 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21241 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.165731  H Acceptors
H Donor LogD (pH = 5.5) 0.87748826 
LogD (pH = 7.4) 0.87748826  Log P 0.87748826 
Molar Refractivity 41.8917 cm3 Polarizability 15.330067 Å3
Polar Surface Area 122.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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