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57005-60-4 molecular structure
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6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile

ChemBase ID: 265192
Molecular Formular: C6H2N4O
Molecular Mass: 146.10628
Monoisotopic Mass: 146.0228607
SMILES and InChIs

SMILES:
c1(c(ncc(=O)[nH]1)C#N)C#N
Canonical SMILES:
O=c1cnc(c([nH]1)C#N)C#N
InChI:
InChI=1S/C6H2N4O/c7-1-4-5(2-8)10-6(11)3-9-4/h3H,(H,10,11)
InChIKey:
MQZGOHPDJLBDAP-UHFFFAOYSA-N

Cite this record

CBID:265192 http://www.chembase.cn/molecule-265192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile
IUPAC Traditional name
5-oxo-4H-pyrazine-2,3-dicarbonitrile
Synonyms
6-oxo-1,6-dihydropyrazine-2,3-dicarbonitrile
CAS Number
57005-60-4
MDL Number
MFCD10697780
PubChem SID
164321102
PubChem CID
12619132

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12619132 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0298216  H Acceptors
H Donor LogD (pH = 5.5) -1.5311836 
LogD (pH = 7.4) -1.5323101  Log P -0.5893801 
Molar Refractivity 37.1505 cm3 Polarizability 12.564352 Å3
Polar Surface Area 89.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.061 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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