7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dione

• ChemBase ID: 815654
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1(cc2c(cc1)CC(=O)NC2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1NC(=O)c2c(C1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O4/c12-8-3-5-1-2-6(11(14)15)4-7(5)9(13)10-8/h1-2,4H,3H2,(H,10,12,13)
• InChIKey: ZMMZPBUDHFGBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dione
• IUPAC Traditional name: 7-nitro-2,4-dihydroisoquinoline-1,3-dione
• Synonyms: 7-nitroisoquinoline-1,3(2H,4H)-dione

Database IDs

• CAS Number: 611187-01-0,611187-02-1

CALCULATED PROPERTIES

• Acid pKa: 7.682182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59722453
• LogD (pH = 7.4): 0.4196712
• Log P: 0.6135726
• Molar Refractivity: 49.6867 cm^3
• Polarizability: 18.205566 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%