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10528-54-8 molecular structure
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2,6-bis(hydroxyimino)cyclohexan-1-one

ChemBase ID: 111743
Molecular Formular: C6H8N2O3
Molecular Mass: 156.13932
Monoisotopic Mass: 156.05349213
SMILES and InChIs

SMILES:
O/N=C\1/CCC/C(=N\O)/C1=O
Canonical SMILES:
O/N=C/1\CCC/C(=N/O)/C1=O
InChI:
InChI=1S/C6H8N2O3/c9-6-4(7-10)2-1-3-5(6)8-11/h10-11H,1-3H2
InChIKey:
MLAWCOBYMMKWMA-UHFFFAOYSA-N

Cite this record

CBID:111743 http://www.chembase.cn/molecule-111743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-bis(hydroxyimino)cyclohexan-1-one
IUPAC Traditional name
2,6-bis(hydroxyimino)cyclohexan-1-one
Synonyms
1,2,3-CYCLOHEXANE TRIONE-1,3-DIOXIME
CAS Number
10528-54-8
EC Number
234-088-9
PubChem SID
162097269
PubChem CID
6399496

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05220688 external link Add to cart Please log in.
Data Source Data ID
PubChem 6399496 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.240715  H Acceptors
H Donor LogD (pH = 5.5) 1.1963773 
LogD (pH = 7.4) 1.1902587  Log P 1.1964558 
Molar Refractivity 37.3808 cm3 Polarizability 14.094244 Å3
Polar Surface Area 82.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
GV7680000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05220688 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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