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61553-69-3 molecular structure
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3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one

ChemBase ID: 249536
Molecular Formular: C16H11NO3
Molecular Mass: 265.26344
Monoisotopic Mass: 265.07389322
SMILES and InChIs

SMILES:
n1c(c(=O)oc2c1cccc2)CC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cc1nc2ccccc2oc1=O
InChI:
InChI=1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-13-16(19)20-15-9-5-4-8-12(15)17-13/h1-9H,10H2
InChIKey:
FQENJNZYUGCSGH-UHFFFAOYSA-N

Cite this record

CBID:249536 http://www.chembase.cn/molecule-249536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one
IUPAC Traditional name
3-(2-oxo-2-phenylethyl)-1,4-benzoxazin-2-one
Synonyms
3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one
CAS Number
61553-69-3
MDL Number
MFCD00422623
PubChem SID
164305446
PubChem CID
4962464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13482 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.852479  H Acceptors
H Donor LogD (pH = 5.5) 3.0616398 
LogD (pH = 7.4) 3.0616248  Log P 3.06164 
Molar Refractivity 75.3852 cm3 Polarizability 28.06203 Å3
Polar Surface Area 55.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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