2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine Openeye Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine CAS Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitropropyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-2-nitropropyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine Traditional Name: [2-[1-(1,3-benzodioxol-5-yl)-2-nitro-propyl]-3,4,5,6-tetrahydro-2H-azepin-7-yl]amine Formula: C16H21N3O4 MolecularWeight: 319.35564

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C1CCCCC(=N1)N)C2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

Isomeric SMILES

CC(C(C1CCCCC(=N1)N)C2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O4/c1-10(19(20)21)16(12-4-2-3-5-15(17)18-12)11-6-7-13-14(8-11)23-9-22-13/h6-8,10,12,16H,2-5,9H2,1H3,(H2,17,18)