CAS 519056-44-1|2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]acetonitrile|2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile|2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]aceton...

General Information

Structure

Molecular Formula

C₁₂H₈Cl₂N₂O

Molecular Mass

267.11072

Exact Mass

266.00136825

Charge

InChI

InChI=1S/C12H8Cl2N2O/c1-7-8(5-6-15)12(16-17-7)11-9(13)3-2-4-10(11)14/h2-4H,5H2,1H3

InChIKey

QMKBXPYSQHGSCW-UHFFFAOYSA-N

Canonic Smiles

N#CCc1c(C)onc1c1c(Cl)cccc1Cl

Isomeric Smiles

c1(noc(c1CC#N)C)c1c(Cl)cccc1Cl

Calculated Properties

JChem

Acid pKa

9.329366

H Acceptors

H Donor

LogD (pH = 5.5)

3.474149

LogD (pH = 7.4)

3.469139

Log P

3.4742148

Molar Refractivity

67.3104

Polarizability

26.335207

Polar Surface Area

49.82

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]acetonitrile

IUPAC name

2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile

IUPAC Traditional name

2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Product Information

Purity

97%

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:101560