4-nitro-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

• ChemBase ID: 175211
• Molecular Formular: C10H6N4O2
• Molecular Mass: 214.18024
• Monoisotopic Mass: 214.04907545
• SMILES: c1ccc2n(c1)c1c(ccc(n1)[N+](=O)[O-])n2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(n1)n1ccccc1n2
• InChI: InChI=1S/C10H6N4O2/c15-14(16)9-5-4-7-10(12-9)13-6-2-1-3-8(13)11-7/h1-6H
• InChIKey: BDEGIVOKOYVTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• IUPAC Traditional name: 4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• Synonyms: 2-Nitropyrido[3',2':4,5]imidazo[1,2-a]pyridine; Nitro-Glu-P-2; 2-Nitrodipyrido[1,2-a:3',2'-d]imidazole

Database IDs

• PubChem SID: 164231121
• PubChem CID: 71751051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8484704
• LogD (pH = 7.4): 1.8485085
• Log P: 1.848509
• Molar Refractivity: 57.326 cm^3
• Polarizability: 21.132458 Å^3
• Polar Surface Area: 76.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N493810

A highly mutagenic metabolite of 2-Aminodipyrido[1,2-a:3',2’-d]imidazole (A608801). Studies have shown that broiled fish, fried beef, commercial beef extracts and protein pyrolsylates contain this mutagen.