2-(4-nitrophenyl)-5-(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 300710
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: CC(C)N1CC2CC1CN2c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(N1CC2CC1CN2c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H19N3O2/c1-10(2)15-8-14-7-13(15)9-16(14)11-3-5-12(6-4-11)17(18)19/h3-6,10,13-14H,7-9H2,1-2H3
• InChIKey: IALOKGJESNPPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-5-(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-isopropyl-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: 2-Isopropyl-5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD22988985

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20785014
• LogD (pH = 7.4): 1.5469176
• Log P: 2.6497455
• Molar Refractivity: 75.2656 cm^3
• Polarizability: 28.12751 Å^3
• Polar Surface Area: 52.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%