2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 802925
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1cc2c(cc1[N+](=O)[O-])CCN(C2)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
• InChIKey: ZKVVNEZVGMWFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-BENZYL-6-NITRO-1,2,3,4-TETRAHYDROISOQUINOLINE

Database IDs

• CAS Number: 208589-95-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2233229
• LogD (pH = 7.4): 2.9776278
• Log P: 3.6189885
• Molar Refractivity: 78.8434 cm^3
• Polarizability: 29.856995 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%