13-(2-chloro-5-nitrophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine

• ChemBase ID: 61146
• Molecular Formular: C15H11ClN6O2
• Molecular Mass: 342.73984
• Monoisotopic Mass: 342.0632013
• SMILES: n12c(NC(=NC1c1cc([N+](=O)[O-])ccc1Cl)N)nc1c2cccc1
• Canonical SMILES: NC1=NC(n2c(N1)nc1c2cccc1)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H11ClN6O2/c16-10-6-5-8(22(23)24)7-9(10)13-19-14(17)20-15-18-11-3-1-2-4-12(11)21(13)15/h1-7,13H,(H3,17,18,19,20)
• InChIKey: PKNLRTKXEJBUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(2-chloro-5-nitrophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• IUPAC Traditional name: 13-(2-chloro-5-nitrophenyl)-1,8,10,12-tetraazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,11-pentaen-11-amine
• Synonyms: 4-(2-Chloro-5-nitrophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

Database IDs

• MDL Number: MFCD06603284
• PubChem SID: 162026887
• PubChem CID: 6094494

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2823815
• LogD (pH = 7.4): 3.6224544
• Log P: 3.7879543
• Molar Refractivity: 89.4648 cm^3
• Polarizability: 33.948524 Å^3
• Polar Surface Area: 114.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false