3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193353
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N
• Canonical SMILES: NC(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C11H17NO/c1-7-10(2,3)8-4-5-11(7,6-8)9(12)13/h8H,1,4-6H2,2-3H3,(H2,12,13)
• InChIKey: NIAXLOCNPHUQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249263
• PubChem CID: 2770468

CALCULATED PROPERTIES

• Acid pKa: 16.588507
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5443914
• LogD (pH = 7.4): 1.5443922
• Log P: 1.5443922
• Molar Refractivity: 51.6643 cm^3
• Polarizability: 20.49829 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds