1-[2-nitro-4-(4-oxidanylidene-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid

Systemtic Name: 1-[2-nitro-4-(4-oxidanylidene-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Openeye Name: 1-[2-nitro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid CAS Name: 1-[2-nitro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-azepanecarboxylic acid IUPAC Name: 1-[2-nitro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]azepane-2-carboxylic acid Traditional Name: 1-[4-(4-keto-3H-phthalazin-1-yl)-2-nitro-phenyl]azepane-2-carboxylic acid Formula: C21H20N4O5 MolecularWeight: 408.4073

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1CCC(N(CC1)C2=C(C=C(C=C2)C3=NNC(=O)C4=CC=CC=C43)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C21H20N4O5/c26-20-15-7-4-3-6-14(15)19(22-23-20)13-9-10-16(18(12-13)25(29)30)24-11-5-1-2-8-17(24)21(27)28/h3-4,6-7,9-10,12,17H,1-2,5,8,11H2,(H,23,26)(H,27,28)