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MFCD09040723 molecular structure
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1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloroethan-1-one

ChemBase ID: 280127
Molecular Formular: C10H6BrClN2O2
Molecular Mass: 301.52384
Monoisotopic Mass: 299.93011712
SMILES and InChIs

SMILES:
c1(oc(nn1)c1ccc(cc1)Br)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1nnc(o1)c1ccc(cc1)Br
InChI:
InChI=1S/C10H6BrClN2O2/c11-7-3-1-6(2-4-7)9-13-14-10(16-9)8(15)5-12/h1-4H,5H2
InChIKey:
XKPPRJWVGYBJIB-UHFFFAOYSA-N

Cite this record

CBID:280127 http://www.chembase.cn/molecule-280127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloroethan-1-one
IUPAC Traditional name
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloroethanone
Synonyms
1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-chloroethanone
MDL Number
MFCD09040723
PubChem SID
180665658
PubChem CID
16228769

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87200 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228769 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.988004  H Acceptors
H Donor LogD (pH = 5.5) 2.2207444 
LogD (pH = 7.4) 2.2207334  Log P 2.2207446 
Molar Refractivity 74.3412 cm3 Polarizability 24.289455 Å3
Polar Surface Area 55.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.746 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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