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MFCD00086898 molecular structure
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2,2-dimethyl-1,3-dinitropropane

ChemBase ID: 71914
Molecular Formular: C5H10N2O4
Molecular Mass: 162.1439
Monoisotopic Mass: 162.06405681
SMILES and InChIs

SMILES:
[N+](=O)([O-])CC(C[N+](=O)[O-])(C)C
Canonical SMILES:
CC(C[N+](=O)[O-])(C[N+](=O)[O-])C
InChI:
InChI=1S/C5H10N2O4/c1-5(2,3-6(8)9)4-7(10)11/h3-4H2,1-2H3
InChIKey:
IHFMWDOLRBNYBN-UHFFFAOYSA-N

Cite this record

CBID:71914 http://www.chembase.cn/molecule-71914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-1,3-dinitropropane
IUPAC Traditional name
2,2-dimethyl-1,3-dinitropropane
Synonyms
2,2-Dimethyl-1,3-dinitropropane
MDL Number
MFCD00086898
PubChem SID
162037232
PubChem CID
136581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4535184  H Acceptors
H Donor LogD (pH = 5.5) 0.89600575 
LogD (pH = 7.4) 0.109587625  Log P 0.8991792 
Molar Refractivity 36.8309 cm3 Polarizability 13.968786 Å3
Polar Surface Area 91.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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