N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 192925
• Molecular Formular: C17H20INO2
• Molecular Mass: 397.25067
• Monoisotopic Mass: 397.05387689
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H20INO2/c1-15(2)16(3)8-9-17(15,10-13(16)20)14(21)19-12-6-4-11(18)5-7-12/h4-7H,8-10H2,1-3H3,(H,19,21)
• InChIKey: WFNHRHRZROAYQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(4-iodophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248835
• PubChem CID: 2927709

CALCULATED PROPERTIES

• Acid pKa: 13.780848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.407972
• LogD (pH = 7.4): 4.4079714
• Log P: 4.407972
• Molar Refractivity: 92.3241 cm^3
• Polarizability: 35.48019 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds