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MFCD03094712 molecular structure
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3-nitro-4-(3-nitropyridin-4-yl)pyridine

ChemBase ID: 93026
Molecular Formular: C10H6N4O4
Molecular Mass: 246.17904
Monoisotopic Mass: 246.03890469
SMILES and InChIs

SMILES:
n1cc(c(cc1)c1c(cncc1)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cnccc1c1ccncc1[N+](=O)[O-]
InChI:
InChI=1S/C10H6N4O4/c15-13(16)9-5-11-3-1-7(9)8-2-4-12-6-10(8)14(17)18/h1-6H
InChIKey:
YWAJLBQBSMYGII-UHFFFAOYSA-N

Cite this record

CBID:93026 http://www.chembase.cn/molecule-93026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-4-(3-nitropyridin-4-yl)pyridine
IUPAC Traditional name
3-nitro-4-(3-nitropyridin-4-yl)pyridine
Synonyms
3,3'-Dinitro-4,4'-bipyridyl
MDL Number
MFCD03094712
PubChem SID
162079724
PubChem CID
2736314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0650755  LogD (pH = 7.4) 1.0650945 
Log P 1.0650947  Molar Refractivity 61.5298 cm3
Polarizability 23.29028 Å3 Polar Surface Area 117.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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