2-cyclopropyl-2-azabicyclo[2.2.1]hept-5-ene

• ChemBase ID: 84587
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: N1(C2CC2)C2C=CC(C1)C2
• Canonical SMILES: C1=CC2CC1CN2C1CC1
• InChI: InChI=1S/C9H13N/c1-2-9-5-7(1)6-10(9)8-3-4-8/h1-2,7-9H,3-6H2
• InChIKey: HTUBGLDDMFRJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277700
• PubChem SID: 162071703
• PubChem CID: 2782253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0334692
• LogD (pH = 7.4): -0.53774136
• Log P: 1.251293
• Molar Refractivity: 42.7141 cm^3
• Polarizability: 16.42377 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true