1-ethyl-7-nitro-3,4-dihydroisoquinoline

• ChemBase ID: 799099
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(cc2c(cc1)CCN=C2CC)[N+](=O)[O-]
• Canonical SMILES: CCC1=NCCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O2/c1-2-11-10-7-9(13(14)15)4-3-8(10)5-6-12-11/h3-4,7H,2,5-6H2,1H3
• InChIKey: ADOXHCHPMZCZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-7-nitro-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-ethyl-7-nitro-3,4-dihydroisoquinoline
• Synonyms: 1-ethyl-7-nitro-3,4-dihydroisoquinoline

Database IDs

• CAS Number: 731764-46-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0629413
• LogD (pH = 7.4): 2.4399137
• Log P: 2.4476395
• Molar Refractivity: 57.6716 cm^3
• Polarizability: 21.30863 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%