4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitro-benzenecarbonitrile

Systemtic Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitro-benzenecarbonitrile Openeye Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitro-benzonitrile CAS Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitrobenzonitrile IUPAC Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitrobenzonitrile Traditional Name: 4-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-3-nitro-benzonitrile Formula: C16H13N3O4 MolecularWeight: 311.29212

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C16H13N3O4/c1-10(12-3-5-15-16(7-12)23-9-22-15)18-13-4-2-11(8-17)6-14(13)19(20)21/h2-7,10,18H,9H2,1H3/t10-/m0/s1