3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 113500
• Molecular Formular: C11H16BrNO
• Molecular Mass: 258.15484
• Monoisotopic Mass: 257.04152614
• SMILES: C12(C(=C)C(C(C1)CC2)(CBr)C)C(=O)N
• Canonical SMILES: BrCC1(C)C2CCC(C1=C)(C2)C(=O)N
• InChI: InChI=1S/C11H16BrNO/c1-7-10(2,6-12)8-3-4-11(7,5-8)9(13)14/h8H,1,3-6H2,2H3,(H2,13,14)
• InChIKey: XNFCJDUDXXIGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 3-(bromomethyl)-3-methyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• Synonyms: 3-(Bromomethyl)-3-methyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 162106895
• PubChem CID: 2770864

CALCULATED PROPERTIES

• Acid pKa: 15.611705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8037074
• LogD (pH = 7.4): 1.8037082
• Log P: 1.8037082
• Molar Refractivity: 59.4735 cm^3
• Polarizability: 23.208084 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.049

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds