(E)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Systemtic Name: (E)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one Openeye Name: (E)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one CAS Name: (E)-1-[2-(1-methyl-2-pyrrolyl)-1-azepanyl]-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propen-1-one IUPAC Name: (E)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one Traditional Name: (E)-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC=C1C2CCCCCN2C(=O)C=CC3=CC4=C(C=C3[N+](=O)[O-])OCO4

Isomeric SMILES

CN1C=CC=C1C2CCCCCN2C(=O)/C=C/C3=CC4=C(C=C3[N+](=O)[O-])OCO4

InChI

InChI=1S/C21H23N3O5/c1-22-10-5-7-16(22)17-6-3-2-4-11-23(17)21(25)9-8-15-12-19-20(29-14-28-19)13-18(15)24(26)27/h5,7-10,12-13,17H,2-4,6,11,14H2,1H3/b9-8+