CAS 4692-98-2|5-Bromoisatoic anhydride|6-bromo-1H-3,1-benzoxazine-2,4-dione|6-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione|6-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione|5-溴靛红酸酐|6-Bromo-1,2-dihydr...

General Information

Structure

Molecular Formula

C₈H₄BrNO₃

Molecular Mass

242.02626

Exact Mass

240.93745499

Charge

InChI

InChI=1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)

InChIKey

DXSMYDSFWCOSFM-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc2c(c1)c(=O)oc(=O)[nH]2

Isomeric Smiles

Brc1cc2c(=O)oc(=O)[nH]c2cc1

Calculated Properties

JChem

Acid pKa

9.377533

H Acceptors

H Donor

LogD (pH = 5.5)

2.244806

LogD (pH = 7.4)

2.240539

Log P

2.244861

Molar Refractivity

49.4491

Polarizability

18.292843

Polar Surface Area

55.4

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

6-bromo-1H-3,1-benzoxazine-2,4-dione

Synonyms

5-Bromoisatoic anhydride6-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione5-溴靛红酸酐6-Bromo-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione6-溴-1,2-二氢-4H-3,1-苯并噁嗪-2,4-二酮6-Bromo-2H-3,1-benzoxazine-2,4(1H)-dione6-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione5-Bromoisatoic anhydride6-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

IUPAC name

6-bromo-2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

Names and Identifiers

Registration numbers

PubChem SID

2487140724867640160971100

CAS Number

4692-98-2

MDL Number

MFCD00016921

PubChem CID

288561