1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitro-phenyl)methanone

Systemtic Name: 1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitro-phenyl)methanone Openeye Name: 1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitro-phenyl)methanone CAS Name: 1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitrophenyl)methanone IUPAC Name: 1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitrophenyl)methanone Traditional Name: 1,4-diazepan-4-ium-1-yl-(3-methyl-2-nitro-phenyl)methanone Formula: C13H18N3O3+ MolecularWeight: 264.30032

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)N2CCC[NH2+]CC2

Isomeric SMILES

CC1=CC=CC(=C1[N+](=O)[O-])C(=O)N2CCC[NH2+]CC2

InChI

InChI=1S/C13H17N3O3/c1-10-4-2-5-11(12(10)16(18)19)13(17)15-8-3-6-14-7-9-15/h2,4-5,14H,3,6-9H2,1H3/p+1