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

• ChemBase ID: 25196
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [N+](=O)(c1cc2CN(CCc2cc1)CC)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2CN(CC)CCc2cc1
• InChI: InChI=1S/C11H14N2O2/c1-2-12-6-5-9-3-4-11(13(14)15)7-10(9)8-12/h3-4,7H,2,5-6,8H2,1H3
• InChIKey: WYGYMIKICPQWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-ethyl-7-nitro-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-Ethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD09971898
• PubChem SID: 160988503
• PubChem CID: 22115819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.77651995
• LogD (pH = 7.4): 0.92777026
• Log P: 2.2513232
• Molar Refractivity: 59.9836 cm^3
• Polarizability: 22.108177 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false