5-nitrobicyclo[2.2.1]hept-2-ene

• ChemBase ID: 238174
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: [N+](=O)(C1C2C=CC(C1)C2)[O-]
• Canonical SMILES: [O-][N+](=O)C1CC2CC1C=C2
• InChI: InChI=1S/C7H9NO2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2
• InChIKey: DXTVIYLGTPEMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrobicyclo[2.2.1]hept-2-ene
• IUPAC Traditional name: 5-nitrobicyclo[2.2.1]hept-2-ene
• Synonyms: 5-nitrobicyclo[2.2.1]hept-2-ene

Database IDs

• PubChem SID: 164294084
• PubChem CID: 226075

CALCULATED PROPERTIES

• Acid pKa: 9.868149
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2005622
• LogD (pH = 7.4): 1.1991062
• Log P: 1.2005808
• Molar Refractivity: 37.3354 cm^3
• Polarizability: 13.858603 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%