1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline

• ChemBase ID: 73919
• Molecular Formular: C17H15ClN2O4
• Molecular Mass: 346.765
• Monoisotopic Mass: 346.07203465
• SMILES: N1=C(c2cc(ccc2[N+](=O)[O-])Cl)c2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN=C2c1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C17H15ClN2O4/c1-23-15-7-10-5-6-19-17(12(10)9-16(15)24-2)13-8-11(18)3-4-14(13)20(21)22/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: UCWAPLAIZMBGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-(5-chloro-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline
• Synonyms: 1-(5-Chloro-2-nitrophenyl)-3,4-dihydro-6,7-dimethoxyisoquinoline

Database IDs

• MDL Number: MFCD00831715
• PubChem SID: 162038838
• PubChem CID: 2735778

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9111974
• LogD (pH = 7.4): 3.9371698
• Log P: 3.9375112
• Molar Refractivity: 91.9528 cm^3
• Polarizability: 34.168747 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-170°C

Safety Information

• Storage Warning: Irritant