2,2-dichloro-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1-methylcyclopropane-1-carboxamide

• ChemBase ID: 189788
• Molecular Formular: C15H19Cl2NO2
• Molecular Mass: 316.22286
• Monoisotopic Mass: 315.07928421
• SMILES: C1(C(C1)(Cl)Cl)(C(=O)N/C(=C\1/[C@@H]2C([C@@H]2CC1=O)(C)C)/C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)C1(C)CC1(Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO2/c1-7(18-12(20)14(4)6-15(14,16)17)10-9(19)5-8-11(10)13(8,2)3/h8,11H,5-6H2,1-4H3,(H,18,20)/b10-7+/t8-,11-,14?/m1/s1
• InChIKey: NMDNFFOFDGFGOO-ALUCWVKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1-methylcyclopropane-1-carboxamide
• IUPAC Traditional name: 2,2-dichloro-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-1-methylcyclopropane-1-carboxamide

Database IDs

• PubChem SID: 164245698
• PubChem CID: 16397356

CALCULATED PROPERTIES

• Acid pKa: 13.681374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4854658
• LogD (pH = 7.4): 2.4854655
• Log P: 2.4854658
• Molar Refractivity: 80.7087 cm^3
• Polarizability: 30.940481 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