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937601-74-6 molecular structure
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(3E)-3-(hydroxyimino)-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one

ChemBase ID: 43685
Molecular Formular: C10H11N3O2
Molecular Mass: 205.21324
Monoisotopic Mass: 205.08512661
SMILES and InChIs

SMILES:
c\1(=N\O)/[nH]c2c([nH]c1=O)cc(c(c2)C)C
Canonical SMILES:
O/N=c\1/[nH]c2cc(C)c(cc2[nH]c1=O)C
InChI:
InChI=1S/C10H11N3O2/c1-5-3-7-8(4-6(5)2)12-10(14)9(11-7)13-15/h3-4,15H,1-2H3,(H,11,13)(H,12,14)
InChIKey:
SOKZJPKJRSYNSB-UHFFFAOYSA-N

Cite this record

CBID:43685 http://www.chembase.cn/molecule-43685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3E)-3-(hydroxyimino)-6,7-dimethyl-1,2,3,4-tetrahydroquinoxalin-2-one
IUPAC Traditional name
(3E)-3-(hydroxyimino)-6,7-dimethyl-1,4-dihydroquinoxalin-2-one
Synonyms
6,7-Dimethyl-1,4-dihydro-2,3-quinoxalinedione 2-oxime
CAS Number
937601-74-6
MDL Number
MFCD08689715
PubChem SID
162048448
PubChem CID
18526145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.582398  H Acceptors
H Donor LogD (pH = 5.5) 1.5923336 
LogD (pH = 7.4) 1.569024  Log P 1.6679289 
Molar Refractivity 58.8393 cm3 Polarizability 20.592367 Å3
Polar Surface Area 73.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
292 - 294 °C expand Show data source
292-294°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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