7-chloro-3-(3-nitrophenyl)-4H-pyridazino[3,2-c][1,2,4]triazine

• ChemBase ID: 84562
• Molecular Formular: C12H8ClN5O2
• Molecular Mass: 289.67722
• Monoisotopic Mass: 289.0366522
• SMILES: n12c(=NN=C(C1)c1cccc(c1)[N+](=O)[O-])ccc(n2)Cl
• Canonical SMILES: Clc1ccc2=NN=C(Cn2n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8ClN5O2/c13-11-4-5-12-15-14-10(7-17(12)16-11)8-2-1-3-9(6-8)18(19)20/h1-6H,7H2
• InChIKey: ILQJWCQSOXBJSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(3-nitrophenyl)-4H-pyridazino[3,2-c][1,2,4]triazine
• IUPAC Traditional name: 7-chloro-3-(3-nitrophenyl)-4H-pyridazino[3,2-c][1,2,4]triazine
• Synonyms: 7-chloro-3-(3-nitrophenyl)-4H-pyridazino[6,1-c][1,2,4]triazine

Database IDs

• MDL Number: MFCD00277888
• PubChem SID: 162071678
• PubChem CID: 2782216

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6036175
• LogD (pH = 7.4): 1.6036178
• Log P: 1.6036178
• Molar Refractivity: 75.3821 cm^3
• Polarizability: 26.800114 Å^3
• Polar Surface Area: 86.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true