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21486-28-2 molecular structure
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3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile

ChemBase ID: 84229
Molecular Formular: C11H6Cl2N2O
Molecular Mass: 253.08414
Monoisotopic Mass: 251.98571818
SMILES and InChIs

SMILES:
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C#N
Canonical SMILES:
N#Cc1c(C)onc1c1c(Cl)cccc1Cl
InChI:
InChI=1S/C11H6Cl2N2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
InChIKey:
BGAZAVHIYJQMRP-UHFFFAOYSA-N

Cite this record

CBID:84229 http://www.chembase.cn/molecule-84229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
IUPAC Traditional name
3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
Synonyms
3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbonitrile
CAS Number
21486-28-2
MDL Number
MFCD00052552
PubChem SID
162071345
PubChem CID
2781695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2781695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6346135  LogD (pH = 7.4) 3.6346138 
Log P 3.6346138  Molar Refractivity 62.7451 cm3
Polarizability 24.6571 Å3 Polar Surface Area 49.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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