3-nitro-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzaldehyde

• ChemBase ID: 76586
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: [N+](=O)(c1cc(ccc1N1Cc2c(cccc2)CC1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H14N2O3/c19-11-12-5-6-15(16(9-12)18(20)21)17-8-7-13-3-1-2-4-14(13)10-17/h1-6,9,11H,7-8,10H2
• InChIKey: HRACKMBOZDYLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzaldehyde
• IUPAC Traditional name: 3-nitro-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzaldehyde
• Synonyms: 4-(3,4-Dihydroisoquinolin-2(1H)-yl)-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD03768196
• PubChem SID: 162041490
• PubChem CID: 4431479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4981377
• LogD (pH = 7.4): 3.4981377
• Log P: 3.498138
• Molar Refractivity: 82.3175 cm^3
• Polarizability: 29.533813 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant