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16310-38-6 molecular structure
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1-phenyl-2-(quinoxalin-2-yl)ethan-1-one

ChemBase ID: 12229
Molecular Formular: C16H12N2O
Molecular Mass: 248.27928
Monoisotopic Mass: 248.09496301
SMILES and InChIs

SMILES:
C(=O)(Cc1nc2c(nc1)cccc2)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cc1cnc2c(n1)cccc2
InChI:
InChI=1S/C16H12N2O/c19-16(12-6-2-1-3-7-12)10-13-11-17-14-8-4-5-9-15(14)18-13/h1-9,11H,10H2
InChIKey:
SVDCSMOJGNIGMS-UHFFFAOYSA-N

Cite this record

CBID:12229 http://www.chembase.cn/molecule-12229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2-(quinoxalin-2-yl)ethan-1-one
IUPAC Traditional name
1-phenyl-2-(quinoxalin-2-yl)ethanone
Synonyms
1-Phenyl-2-quinoxalin-2-ylethanone
CAS Number
16310-38-6
MDL Number
MFCD00483316
PubChem SID
160975536
PubChem CID
571236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 571236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.025951  H Acceptors
H Donor LogD (pH = 5.5) 3.0768783 
LogD (pH = 7.4) 3.0768125  Log P 3.076916 
Molar Refractivity 72.2031 cm3 Polarizability 29.437551 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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