2-(5-azanyl-2-nitro-4-octoxy-phenyl)benzoic acid

Systemtic Name: 2-(5-azanyl-2-nitro-4-octoxy-phenyl)benzoic acid Openeye Name: 2-(5-amino-2-nitro-4-octoxy-phenyl)benzoic acid CAS Name: 2-(5-amino-2-nitro-4-octoxyphenyl)benzoic acid IUPAC Name: 2-(5-amino-2-nitro-4-octoxyphenyl)benzoic acid Traditional Name: 2-(5-amino-2-nitro-4-octoxy-phenyl)benzoic acid Formula: C21H26N2O5 MolecularWeight: 386.44154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C2=CC=CC=C2C(=O)O)N

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C2=CC=CC=C2C(=O)O)N

InChI

InChI=1S/C21H26N2O5/c1-2-3-4-5-6-9-12-28-20-14-19(23(26)27)17(13-18(20)22)15-10-7-8-11-16(15)21(24)25/h7-8,10-11,13-14H,2-6,9,12,22H2,1H3,(H,24,25)