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83188-08-3 molecular structure
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6-nitroheptan-3-one

ChemBase ID: 294506
Molecular Formular: C7H13NO3
Molecular Mass: 159.18302
Monoisotopic Mass: 159.08954328
SMILES and InChIs

SMILES:
CCC(=O)CCC([N+](=O)[O-])C
Canonical SMILES:
CCC(=O)CCC([N+](=O)[O-])C
InChI:
InChI=1S/C7H13NO3/c1-3-7(9)5-4-6(2)8(10)11/h6H,3-5H2,1-2H3
InChIKey:
ZYKAXLRSLQVORW-UHFFFAOYSA-N

Cite this record

CBID:294506 http://www.chembase.cn/molecule-294506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-nitroheptan-3-one
IUPAC Traditional name
6-nitroheptan-3-one
Synonyms
6-Nitroheptan-3-one
CAS Number
83188-08-3
PubChem SID
180680037
PubChem CID
13184729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD264426 Please log in.
Data Source Data ID
PubChem 13184729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.849795  H Acceptors
H Donor LogD (pH = 5.5) 1.4790343 
LogD (pH = 7.4) 1.4640869  Log P 1.4792283 
Molar Refractivity 39.7192 cm3 Polarizability 15.661511 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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