[isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate

Systemtic Name: [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate Openeye Name: [1-isoquinolyl(phenyl)methyl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [1-isoquinolinyl(phenyl)methyl] ester IUPAC Name: [isoquinolin-1-yl(phenyl)methyl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [1-isoquinolyl(phenyl)methyl] ester Formula: C23H16N2O4 MolecularWeight: 384.38414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H16N2O4/c26-23(18-10-6-11-19(15-18)25(27)28)29-22(17-8-2-1-3-9-17)21-20-12-5-4-7-16(20)13-14-24-21/h1-15,22H