5-nitro-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzonitrile

• ChemBase ID: 33982
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: [N+](=O)(c1cc(c(N2Cc3c(CC2)cccc3)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCc2c(C1)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C16H13N3O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h1-6,9H,7-8,11H2
• InChIKey: AGFIEOCGWKGFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)benzonitrile
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzonitrile
• Synonyms: 2-(3,4-Dihydroisoquinolin-2(1H)-yl)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD05365592
• PubChem SID: 160997289
• PubChem CID: 4259909

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6417317
• LogD (pH = 7.4): 3.6417317
• Log P: 3.6417317
• Molar Refractivity: 81.4551 cm^3
• Polarizability: 29.464512 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false