CAS 5466-88-6|2H-1,4-Benzoxazin-3(4H)-one|3,4-dihydro-2H-1,4-benzoxazin-3-one|2H-1,4-benzoxazin-3(4H)-one|3,4-dihydro-2H-1,4-benzoxazin-3-one|2H-1,4-苯并噁嗪-3(4H)-酮|2H-1,4-Benzoxazin-3(4H)-one|2H-...

General Information

Structure

Molecular Formula

C₈H₇NO₂

Molecular Mass

149.14668

Exact Mass

149.04767847

Charge

0

InChI

InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)

InChIKey

QRCGFTXRXYMJOS-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c(N1)cccc2

Isomeric Smiles

N1C(=O)COc2c1cccc2

Calculated Properties

JChem

Acid pKa

11.631101

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

0.75461364

LogD (pH = 7.4)

0.7545897

Log P

0.75461394

Molar Refractivity

40.8251

Polarizability

15.166976

Polar Surface Area

38.33

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2H-1,4-Benzoxazin-3(4H)-one3,4-dihydro-2H-1,4-benzoxazin-3-one2H-1,4-苯并噁嗪-3(4H)-酮2H-1,4-Benzoxazin-3(4H)-one2H-1,4-苯并恶嗪-3(4H)-酮

IUPAC name

3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

2H-1,4-benzoxazin-3(4H)-one

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

383503

Packaging
5, 25 g in glass bottle

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:40557