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22298-77-7 molecular structure
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3-(2-oxo-2-phenylethyl)-1,2-dihydroquinoxalin-2-one

ChemBase ID: 239969
Molecular Formular: C16H12N2O2
Molecular Mass: 264.27868
Monoisotopic Mass: 264.08987763
SMILES and InChIs

SMILES:
n1c(c(=O)[nH]c2c1cccc2)CC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cc1nc2ccccc2[nH]c1=O
InChI:
InChI=1S/C16H12N2O2/c19-15(11-6-2-1-3-7-11)10-14-16(20)18-13-9-5-4-8-12(13)17-14/h1-9H,10H2,(H,18,20)
InChIKey:
KOQHYOQMYFQWPR-UHFFFAOYSA-N

Cite this record

CBID:239969 http://www.chembase.cn/molecule-239969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-oxo-2-phenylethyl)-1,2-dihydroquinoxalin-2-one
IUPAC Traditional name
3-(2-oxo-2-phenylethyl)-1H-quinoxalin-2-one
Synonyms
3-(2-oxo-2-phenylethyl)quinoxalin-2(1H)-one
CAS Number
22298-77-7
MDL Number
MFCD00422628
PubChem SID
164295879
PubChem CID
223034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11094 external link Add to cart Please log in.
Data Source Data ID
PubChem 223034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.450189  H Acceptors
H Donor LogD (pH = 5.5) 2.8754086 
LogD (pH = 7.4) 2.8753855  Log P 2.8754227 
Molar Refractivity 79.1158 cm3 Polarizability 28.512802 Å3
Polar Surface Area 58.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
205 - 207°C expand Show data source
Hydrophobicity(logP)
1.512 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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