5-Bromoisatin

C8H4BrNO2CAS 87-48-9226.03 g/mol

Open in Covalent MOL file
OHNBrO
AmideAryl halideKetoneLactam

Properties

Molecular formula
C8H4BrNO2
Molar mass
226.03 g/mol
Exact mass
224.9425 Da
Melting point
255 °C
logP
1.58Crippen estimate
Polar surface area
46.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
87-48-9
SMILES
O=C1Nc2ccc(Br)cc2C1=O
InChIKey
MBVCESWADCIXJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 1H-Indole-2,3-dione, 5-bromo-
  • Indole-2,3-dione, 5-bromo-
  • Isatin, 5-bromo-
  • 5-Bromo-1H-indole-2,3-dione
  • 5-Bromoindole-2,3-dione
  • 5-Bromo-2,3-indolinedione
  • NSC 4980
  • 5-Bromo-2,3-dihydro-1H-indole-2,3-dione

Work with 5-Bromoisatin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Chloroisatin17630-76-160 % similar 5-Iodoisatin20780-76-160 % similar 5-Fluoroisatin443-69-660 % similar 5-Methylisatin608-05-960 % similar 5-(Trifluoromethyl)-2,3-dihydro-1H-indole-2,3-dione345-32-457 % similar Isatin91-56-556 % similar 5-Methoxyisatin39755-95-855 % similar 5-Nitroisatin611-09-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromoisatin20780-72-7 7-Bromoisatin20780-74-9 N-Bromophthalimide2439-85-2 6-Bromoisatin6326-79-0 4-Bromophthalimide6941-75-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook