N-[(1S,5R)-2-formyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]pyridine-2-carboxamide

• ChemBase ID: 190320
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: [C@@H]12C([C@@H]1CC(=C2C=O)NC(=O)c1ncccc1)(C)C
• Canonical SMILES: O=CC1=C(C[C@@H]2[C@H]1C2(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C15H16N2O2/c1-15(2)10-7-12(9(8-18)13(10)15)17-14(19)11-5-3-4-6-16-11/h3-6,8,10,13H,7H2,1-2H3,(H,17,19)/t10-,13+/m1/s1
• InChIKey: UYBLMXKGTIBOLD-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,5R)-2-formyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(1S,5R)-2-formyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]pyridine-2-carboxamide

Database IDs

• PubChem SID: 164246230
• PubChem CID: 905062

CALCULATED PROPERTIES

• Acid pKa: 11.826516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7674195
• LogD (pH = 7.4): 0.7674182
• Log P: 0.7674328
• Molar Refractivity: 72.2023 cm^3
• Polarizability: 27.22077 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds