5-[(3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate

Base Information

• Chemical Name: 5-[(3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate
• CAS No.: 875769-11-2
• Molecular Formula: C16H16N6O8
• Molecular Weight: 420.338
• ChEMBL ID: CHEMBL456980

Synonyms:PABA/NO;CHEMBL456980;CHEBI:195533;5-[(3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate;NCGC00168169-01;875769-11-2;CAS RN: 875769-11-2;5-[(3,3-dimethyl-2-oxido-2lambda(5)-triaz-1-en-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate;O(2)-(2,4-dinitro-5-(4-(N-methylamino)benzoyloxy)phenyl) 1-(N,N-dimethylamino)diazen-1-ium-1,2-diolate;O2-{2,4-dinitro-5-{4-(N-methylamino)benzyloxy]phenyl}1-(N,N-dimethylamino)diazen-1-ium-1,2-diolate

Chemical Property of 5-[(3,3-Dimethyl-2-oxido-1-triazen-1-yl)oxy]-2,4-dinitrophenyl 4-(methylamino)benzoate

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 420.10296149
• Heavy Atom Count: 30
• Complexity: 655

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Useful:

• Canonical SMILES: CNC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])ON=[N+](N(C)C)[O-]
• Isomeric SMILES: CNC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O/N=[N+](/N(C)C)\[O-]

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