2-bromanyl-4,6-dinitro-aniline; 3-[butyl(phenyl)amino]propanenitrile

Systemtic Name: 2-bromanyl-4,6-dinitro-aniline; 3-[butyl(phenyl)amino]propanenitrile Openeye Name: 2-bromo-4,6-dinitro-aniline; 3-(N-butylanilino)propanenitrile CAS Name: 2-bromo-4,6-dinitroaniline; 3-(N-butylanilino)propanenitrile IUPAC Name: 2-bromo-4,6-dinitroaniline; 3-(N-butylanilino)propanenitrile Traditional Name: (2-bromo-4,6-dinitro-phenyl)amine; 3-(N-butylanilino)propionitrile Formula: C19H22BrN5O4 MolecularWeight: 464.31308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCC#N)C1=CC=CC=C1.C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]

Isomeric SMILES

CCCCN(CCC#N)C1=CC=CC=C1.C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]

InChI

InChI=1S/C13H18N2.C6H4BrN3O4/c1-2-3-11-15(12-7-10-14)13-8-5-4-6-9-13;7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h4-6,8-9H,2-3,7,11-12H2,1H3;1-2H,8H2