N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide

• ChemBase ID: 180965
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C12C(C1CC(=O)/C/2=C(\NC(=O)c1ccccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)CC2C1C2(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-10(18-16(20)11-7-5-4-6-8-11)14-13(19)9-12-15(14)17(12,2)3/h4-8,12,15H,9H2,1-3H3,(H,18,20)/b14-10+
• InChIKey: AEGPEQPADQUZBA-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide
• IUPAC Traditional name: N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}benzamide

Database IDs

• PubChem SID: 164236875
• PubChem CID: 5310864

CALCULATED PROPERTIES

• Acid pKa: 13.590948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.26551
• LogD (pH = 7.4): 2.2655098
• Log P: 2.26551
• Molar Refractivity: 79.3106 cm^3
• Polarizability: 29.947165 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