chempirical

Kenpaullone

C16H11BrN2OCAS 142273-20-9327.18 g/mol

Open in Covalent MOL file
ONHNHBr
Aryl halide

Properties

Molecular formula
C16H11BrN2O
Molar mass
327.18 g/mol
Exact mass
326.0055 Da
Melting point
above 330 °C
logP
4.74Crippen estimate
Polar surface area
48.4 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
0

Identifiers

CAS number
142273-20-9
SMILES
OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1
InChIKey
QQUXFYAWXPMDOE-UHFFFAOYSA-N
InChI
InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)

Weigh it out

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

Names and synonyms

4 names
  • Indolo[3,2-d][1]benzazepin-6(5H)-one, 9-bromo-7,12-dihydro-
  • 9-Bromo-7,12-dihydroindolo[3,2-d][1]benzazepin-6(5H)-one
  • NSC 664704
  • 9-Bromopaullone

Work with Kenpaullone

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-Bromo-1H-indole-3-acetamide196081-79-538 % similar (5-Bromo-1H-indol-3-yl)acetic acid40432-84-638 % similar 5-Bromo-1H-indole-3-carboxylic acid10406-06-136 % similar 2-Bromocarbazole3652-90-235 % similar 5-Bromo-1H-indazole-3-carboxylic acid1077-94-735 % similar Phenazepam51753-57-235 % similar Oxindole59-48-335 % similar 2H-1,4-Benzoxazin-3(4H)-one5466-88-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook