chempirical

Wp1066

C17H14BrN3OCAS 857064-38-1356.22 g/mol

Open in Covalent MOL file
NHONBrN
AlkeneAmideAryl halideNitrile

Properties

Molecular formula
C17H14BrN3O
Molar mass
356.22 g/mol
Exact mass
355.0320 Da
logP
3.63Crippen estimate
Polar surface area
65.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4
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
857064-38-1
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=NC(=CC=C2)Br)/C#N
InChIKey
VFUAJMPDXIRPKO-LQELWAHVSA-N
InChI
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1

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Work with Wp1066

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

Degrasyn856243-80-652 % similar 6-Bromo-2-pyridinecarboxaldehyde34160-40-236 % similar Me03281445251-22-834 % similar N-[(1R)-1-(4-Bromophenyl)ethyl]acetamide177750-53-732 % similar Ag 490134036-52-532 % similar 2-Acetyl-6-bromopyridine49669-13-831 % similar 6-Bromopyridine-2-carbonitrile122918-25-631 % similar Jnj 635330541802326-66-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook