(1S,2Z,5R)-2-{1-[(3-chlorophenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194843
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc(Cl)ccc1)/C)(C)C
• Canonical SMILES: Clc1cccc(c1)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C16H18ClNO/c1-9(18-11-6-4-5-10(17)7-11)14-13(19)8-12-15(14)16(12,2)3/h4-7,12,15,18H,8H2,1-3H3/b14-9+/t12-,15-/m1/s1
• InChIKey: XDODUAVLONYHLS-BZOBAROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(3-chlorophenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[(3-chlorophenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164250753
• PubChem CID: 7083166

CALCULATED PROPERTIES

• Molar Refractivity: 80.3341 cm^3
• Polarizability: 30.114988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.5647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2680166
• LogD (pH = 7.4): 3.2680166
• Log P: 3.2680166

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds