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

• ChemBase ID: 190036
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC(=O)c1ncccc1)\C)(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(=O)c1ccccn1
• InChI: InChI=1S/C16H18N2O2/c1-9(18-15(20)11-6-4-5-7-17-11)13-12(19)8-10-14(13)16(10,2)3/h4-7,10,14H,8H2,1-3H3,(H,18,20)/b13-9-/t10-,14-/m1/s1
• InChIKey: QJFDSRNMUUFUIQ-WGQGCQLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245946
• PubChem CID: 7079069

CALCULATED PROPERTIES

• Acid pKa: 11.834081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4336747
• LogD (pH = 7.4): 1.4336737
• Log P: 1.433688
• Molar Refractivity: 76.7817 cm^3
• Polarizability: 29.05953 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds