N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}acetamide

• ChemBase ID: 181663
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C12C(C1CC(=O)/C/2=C(\NC(=O)C)/C)(C)C
• Canonical SMILES: CC(=O)N/C(=C/1\C(=O)CC2C1C2(C)C)/C
• InChI: InChI=1S/C12H17NO2/c1-6(13-7(2)14)10-9(15)5-8-11(10)12(8,3)4/h8,11H,5H2,1-4H3,(H,13,14)/b10-6+
• InChIKey: HBRUIULKBDKADW-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}acetamide
• IUPAC Traditional name: N-{1-[(2Z)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}acetamide

Database IDs

• PubChem SID: 164237573
• PubChem CID: 5343777

CALCULATED PROPERTIES

• Acid pKa: 13.813567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41133568
• LogD (pH = 7.4): 0.41133553
• Log P: 0.41133568
• Molar Refractivity: 58.6401 cm^3
• Polarizability: 22.417961 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds