4-phenylbenzenecarbonitrile; (2Z)-2-[(3-phenyl-1,2-diazirin-3-yl)methylidene]butanoic acid

Systemtic Name: 4-phenylbenzenecarbonitrile; (2Z)-2-[(3-phenyl-1,2-diazirin-3-yl)methylidene]butanoic acid Openeye Name: 4-phenylbenzonitrile; (2Z)-2-[(3-phenyldiazirin-3-yl)methylene]butanoic acid CAS Name: 4-phenylbenzonitrile; (2Z)-2-[(3-phenyl-3-diazirinyl)methylidene]butanoic acid IUPAC Name: 4-phenylbenzonitrile; (2Z)-2-[(3-phenyldiazirin-3-yl)methylidene]butanoic acid Traditional Name: (Z)-2-ethyl-3-(3-phenyldiazirin-3-yl)acrylic acid; 4-phenylbenzonitrile Formula: C25H21N3O2 MolecularWeight: 395.45314

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1(N=N1)C2=CC=CC=C2)C(=O)O.C1=CC=C(C=C1)C2=CC=C(C=C2)C#N

Isomeric SMILES

CC/C(=C/C1(N=N1)C2=CC=CC=C2)/C(=O)O.C1=CC=C(C=C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C13H9N.C12H12N2O2/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;1-2-9(11(15)16)8-12(13-14-12)10-6-4-3-5-7-10/h1-9H;3-8H,2H2,1H3,(H,15,16)/b;9-8-