(4E)-4-[(5-Bromo-2-furyl)methylene]-3-(chloromethyl)isoxazol-5(4H)-one|(4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one|(4E)-4-[(5-bromofuran-2-yl)methylidene]-3...

General Information

Structure

Molecular Formula

C₉H₅BrClNO₃

Molecular Mass

290.4979

Exact Mass

288.91413271

Charge

InChI

InChI=1S/C9H5BrClNO3/c10-8-2-1-5(14-8)3-6-7(4-11)12-15-9(6)13/h1-3H,4H2/b6-3+

InChIKey

LQVQQAPKAJGVEJ-ZZXKWVIFSA-N

Canonic Smiles

ClCC1=NOC(=O)/C/1=C/c1ccc(o1)Br

Isomeric Smiles

C\1(=C\c2oc(cc2)Br)/C(=O)ON=C1CCl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.7287052

LogD (pH = 7.4)

2.7287052

Log P

2.7287052

Molar Refractivity

57.5637

Polarizability

22.051268

Polar Surface Area

51.8

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

(4E)-4-[(5-Bromo-2-furyl)methylene]-3-(chloromethyl)isoxazol-5(4H)-one

IUPAC Traditional name

(4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-1,2-oxazol-5-one

IUPAC name

(4E)-4-[(5-bromofuran-2-yl)methylidene]-3-(chloromethyl)-4,5-dihydro-1,2-oxazol-5-one

Names and Identifiers

Registration numbers

MDL Number

MFCD12027821

PubChem SID

160999852

PubChem CID

25220229

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Properties

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:36545