1-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 282376
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: C12(CC1CNC2)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C12CNCC2C1
• InChI: InChI=1S/C11H12N2O2/c14-13(15)10-3-1-8(2-4-10)11-5-9(11)6-12-7-11/h1-4,9,12H,5-7H2
• InChIKey: WYVXKKHXLDXLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: 1-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: 1-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

Database IDs

• MDL Number: MFCD17977240
• PubChem SID: 180667907
• PubChem CID: 12891359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7469753
• LogD (pH = 7.4): -1.3401166
• Log P: 1.4863591
• Molar Refractivity: 56.5922 cm^3
• Polarizability: 21.387508 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%