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61875-40-9 molecular structure
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2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

ChemBase ID: 165126
Molecular Formular: C9H5N3O2
Molecular Mass: 187.1549
Monoisotopic Mass: 187.03817642
SMILES and InChIs

SMILES:
c1(ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C#N
Canonical SMILES:
N#Cc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI:
InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14)
InChIKey:
NBOKWKXETLTPQV-UHFFFAOYSA-N

Cite this record

CBID:165126 http://www.chembase.cn/molecule-165126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
IUPAC Traditional name
2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
Synonyms
6-Cyano-2,3-dihydroxyquinoxaline
2,3-Dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
6-Cyanoquinoxaline-2,3-dione
CAS Number
61875-40-9
PubChem SID
162259259
PubChem CID
5100691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C982110 external link Add to cart
PubChem 5100691 external link
Data Source Data ID Price
TRC
C982110 external link Add to cart Please log in.
Data Source Data ID
PubChem 5100691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.090629  H Acceptors
H Donor LogD (pH = 5.5) 0.487692 
LogD (pH = 7.4) 0.48686218  Log P 0.4877026 
Molar Refractivity 50.6568 cm3 Polarizability 17.57021 Å3
Polar Surface Area 81.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Apperance
Pale Green Solid expand Show data source
Melting Point
>300°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C982110 external link
A useful synthetic intermediate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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