12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione

Systemtic Name: 12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione Openeye Name: 12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione CAS Name: 12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione IUPAC Name: 12-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclotridecane-11,13-dione Traditional Name: 12-(4-nitrobenzyl)-1,4,7,10-tetrazacyclotridecane-11,13-quinone Formula: C16H23N5O4 MolecularWeight: 349.38492

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNC(=O)C(C(=O)NCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1CNCCNC(=O)C(C(=O)NCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C16H23N5O4/c22-15-14(11-12-1-3-13(4-2-12)21(24)25)16(23)20-10-8-18-6-5-17-7-9-19-15/h1-4,14,17-18H,5-11H2,(H,19,22)(H,20,23)