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7483-33-2 molecular structure
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quinoxaline-2-carbonitrile

ChemBase ID: 53173
Molecular Formular: C9H5N3
Molecular Mass: 155.1561
Monoisotopic Mass: 155.04834718
SMILES and InChIs

SMILES:
c1ccc2c(c1)ncc(n2)C#N
Canonical SMILES:
N#Cc1cnc2c(n1)cccc2
InChI:
InChI=1S/C9H5N3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,6H
InChIKey:
IVYZWJPQNNZOHV-UHFFFAOYSA-N

Cite this record

CBID:53173 http://www.chembase.cn/molecule-53173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
quinoxaline-2-carbonitrile
IUPAC Traditional name
quinoxaline-2-carbonitrile
Synonyms
Quinoxaline-2-carbonitrile
CAS Number
7483-33-2
MDL Number
MFCD12403337
PubChem SID
162057936
PubChem CID
593212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057940 external link Add to cart Please log in.
Data Source Data ID
PubChem 593212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5410249  LogD (pH = 7.4) 1.5410249 
Log P 1.5410249  Molar Refractivity 42.8 cm3
Polarizability 17.919163 Å3 Polar Surface Area 49.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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