N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193487
• Molecular Formular: C17H20BrNO2
• Molecular Mass: 350.2502
• Monoisotopic Mass: 349.06774089
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c(Br)cccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccccc1Br
• InChI: InChI=1S/C17H20BrNO2/c1-15(2)16(3)8-9-17(15,10-13(16)20)14(21)19-12-7-5-4-6-11(12)18/h4-7H,8-10H2,1-3H3,(H,19,21)
• InChIKey: TZJLSLPWZMTWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(2-bromophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249397
• PubChem CID: 2921850

CALCULATED PROPERTIES

• Acid pKa: 12.680144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.24778
• LogD (pH = 7.4): 4.2477775
• Log P: 4.24778
• Molar Refractivity: 86.5844 cm^3
• Polarizability: 33.161663 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