3-({2,7,7-trimethylbicyclo[4.1.0]hept-1-en-3-yl}amino)cyclohex-2-en-1-one

• ChemBase ID: 192817
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: C12=C(C(NC3=CC(=O)CCC3)CCC2C1(C)C)C
• Canonical SMILES: O=C1CCCC(=C1)NC1CCC2C(=C1C)C2(C)C
• InChI: InChI=1S/C16H23NO/c1-10-14(8-7-13-15(10)16(13,2)3)17-11-5-4-6-12(18)9-11/h9,13-14,17H,4-8H2,1-3H3
• InChIKey: FZMXWPZYICVRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,7,7-trimethylbicyclo[4.1.0]hept-1-en-3-yl}amino)cyclohex-2-en-1-one
• IUPAC Traditional name: 3-({2,7,7-trimethylbicyclo[4.1.0]hept-1-en-3-yl}amino)cyclohex-2-en-1-one

Database IDs

• PubChem SID: 164248727
• PubChem CID: 3499628

CALCULATED PROPERTIES

• Acid pKa: 18.982725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.377382
• LogD (pH = 7.4): 2.498645
• Log P: 2.5004325
• Molar Refractivity: 75.529 cm^3
• Polarizability: 28.745821 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds