CAS 435273-55-5|4-bromo-2-methyl-3H-isoindol-1-one|4-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one|4-Bromo-2-methylisoindolin-1-one|4-Bromo-2,3-dihydro-2-methyl-1H-isoindol-1-one|4-Bromo-2,3-dihydro-...

General Information

Structure

Molecular Formula

C₉H₈BrNO

Molecular Mass

226.06992

Exact Mass

224.97892588

Charge

InChI

InChI=1S/C9H8BrNO/c1-11-5-7-6(9(11)12)3-2-4-8(7)10/h2-4H,5H2,1H3

InChIKey

HNVZVGCFIFFWMV-UHFFFAOYSA-N

Canonic Smiles

CN1Cc2c(C1=O)cccc2Br

Isomeric Smiles

N1(C(=O)c2cccc(c2C1)Br)C

Calculated Properties

JChem

Acid pKa

13.626528

H Acceptors

H Donor

LogD (pH = 5.5)

1.7912182

LogD (pH = 7.4)

1.7912179

Log P

1.7912182

Molar Refractivity

51.1072

Polarizability

18.960924

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-bromo-2-methyl-3H-isoindol-1-one

IUPAC name

4-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one

Synonyms

4-Bromo-2-methylisoindolin-1-one4-Bromo-2,3-dihydro-2-methyl-1H-isoindol-1-one4-Bromo-2,3-dihydro-2-methyl-1-oxo-1H-isoindole

Names and Identifiers

Registration numbers

PubChem SID

162074452

PubChem CID

21907534

CAS Number

435273-55-5

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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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

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:87346