chempirical

Degrasyn

C19H18BrN3OCAS 856243-80-6384.28 g/mol

Open in Covalent MOL file
NHONBrN
AlkeneAryl halideNitrile

Properties

Molecular formula
C19H18BrN3O
Molar mass
384.28 g/mol
Exact mass
383.0633 Da
logP
5.25Crippen estimate
Polar surface area
69.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6
Stereocentres
Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
856243-80-6
SMILES
CCC[C@H](N=C(O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChIKey
LIDOPKHSVQTSJY-VMEIHUARSA-N
InChI
InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 2-Propenamide, 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]-, (2E)-
  • (2E)-3-(6-Bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]-2-propenamide
  • WP 1130
  • WPI 130

Work with Degrasyn

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

Wp1066857064-38-152 % similar (2E)-2-Cyano-3-(3,4-dihydroxyphenyl)-N-(phenylmethyl)-2-propenamide133550-30-831 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook