3-bromanylprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynoxyimino)propanoic acid

Systemtic Name: 3-bromanylprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynoxyimino)propanoic acid Openeye Name: 3-bromoprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynoxyimino)propanoic acid CAS Name: 3-bromoprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynoxyimino)propanoic acid IUPAC Name: 3-bromoprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynoxyimino)propanoic acid Traditional Name: 3-bromoprop-1-ynylbenzene; (2E)-2-(3-phenylprop-2-ynyloximino)propionic acid Formula: C21H18BrNO3 MolecularWeight: 412.27652

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=NOCC#CC1=CC=CC=C1)C(=O)O.C1=CC=C(C=C1)C#CCBr

Isomeric SMILES

C/C(=N\OCC#CC1=CC=CC=C1)/C(=O)O.C1=CC=C(C=C1)C#CCBr

InChI

InChI=1S/C12H11NO3.C9H7Br/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11;10-8-4-7-9-5-2-1-3-6-9/h2-4,6-7H,9H2,1H3,(H,14,15);1-3,5-6H,8H2/b13-10+;