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

• ChemBase ID: 184844
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(N)cccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccccc1N
• InChI: InChI=1S/C16H20N2O/c1-9(18-12-7-5-4-6-11(12)17)14-13(19)8-10-15(14)16(10,2)3/h4-7,10,15,18H,8,17H2,1-3H3/b14-9+/t10-,15-/m1/s1
• InChIKey: HWHNCCMCOLZUAA-GGHFEUGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240754
• PubChem CID: 7069201

CALCULATED PROPERTIES

• Acid pKa: 16.199484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8297303
• LogD (pH = 7.4): 1.8349786
• Log P: 1.8350459
• Molar Refractivity: 80.2297 cm^3
• Polarizability: 29.400661 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds