bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 79993
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: O=C(C1C2C=CC(C1)C2)N
• Canonical SMILES: NC(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10)
• InChIKey: ZTUUVDYQBLRAAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95-17-0
• MDL Number: MFCD00187896
• PubChem SID: 162044756
• PubChem CID: 96112

CALCULATED PROPERTIES

• Acid pKa: 16.502188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38703576
• LogD (pH = 7.4): 0.38703585
• Log P: 0.38703585
• Molar Refractivity: 39.4787 cm^3
• Polarizability: 14.974202 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%