(3-cyano-5-nitro-phenyl)boronic acid; N,N-dimethylmethanamide

Systemtic Name: (3-cyano-5-nitro-phenyl)boronic acid; N,N-dimethylmethanamide Openeye Name: (3-cyano-5-nitro-phenyl)boronic acid; N,N-dimethylformamide CAS Name: (3-cyano-5-nitrophenyl)boronic acid; N,N-dimethylformamide IUPAC Name: (3-cyano-5-nitrophenyl)boronic acid; N,N-dimethylformamide Traditional Name: (3-cyano-5-nitro-phenyl)boronic acid; N,N-dimethylformamide Formula: C24H22B3N7O13 MolecularWeight: 648.90358

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.CN(C)C=O

Isomeric SMILES

B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.B(C1=CC(=CC(=C1)[N+](=O)[O-])C#N)(O)O.CN(C)C=O

InChI

InChI=1S/3C7H5BN2O4.C3H7NO/c3*9-4-5-1-6(8(11)12)3-7(2-5)10(13)14;1-4(2)3-5/h3*1-3,11-12H;3H,1-2H3