2-[(3S)-6-nitro-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethanenitrile

Systemtic Name: 2-[(3S)-6-nitro-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]ethanenitrile Openeye Name: 2-[(3S)-3-[(benzylamino)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]acetonitrile CAS Name: 2-[(3S)-6-nitro-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-5-yl]acetonitrile IUPAC Name: 2-[(3S)-3-[(benzylamino)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]acetonitrile Traditional Name: 2-[(3S)-3-[(benzylamino)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-5-yl]acetonitrile Formula: C18H17N3O4 MolecularWeight: 339.34528

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=C(O1)C=CC(=C2CC#N)[N+](=O)[O-])CNCC3=CC=CC=C3

Isomeric SMILES

C1[C@@H](OC2=C(O1)C=CC(=C2CC#N)[N+](=O)[O-])CNCC3=CC=CC=C3

InChI

InChI=1S/C18H17N3O4/c19-9-8-15-16(21(22)23)6-7-17-18(15)25-14(12-24-17)11-20-10-13-4-2-1-3-5-13/h1-7,14,20H,8,10-12H2/t14-/m0/s1