(1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 192860
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(cc([N+](=O)[O-])cc1)C)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C17H20N2O3/c1-9-7-11(19(21)22)5-6-13(9)18-10(2)15-14(20)8-12-16(15)17(12,3)4/h5-7,12,16,18H,8H2,1-4H3/b15-10+/t12-,16-/m1/s1
• InChIKey: WAVQMMRONXUCMX-IRVGEHRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methyl-4-nitrophenyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164248770
• PubChem CID: 7069530

CALCULATED PROPERTIES

• Acid pKa: 15.736403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1173775
• LogD (pH = 7.4): 3.1173775
• Log P: 3.1173775
• Molar Refractivity: 87.8952 cm^3
• Polarizability: 31.882769 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds