3-[(furan-2-ylmethyl)amino]cyclohex-2-en-1-one

• ChemBase ID: 60765
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1=C(NCc2occc2)CCCC1=O
• Canonical SMILES: O=C1CCCC(=C1)NCc1ccco1
• InChI: InChI=1S/C11H13NO2/c13-10-4-1-3-9(7-10)12-8-11-5-2-6-14-11/h2,5-7,12H,1,3-4,8H2
• InChIKey: RNLWSMSZXYXHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]cyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]cyclohex-2-en-1-one
• Synonyms: 3-[(2-Furylmethyl)amino]cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD03147895
• PubChem SID: 162026506
• PubChem CID: 2999754

CALCULATED PROPERTIES

• Acid pKa: 18.996902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2357051
• LogD (pH = 7.4): 1.2393361
• Log P: 1.2393826
• Molar Refractivity: 54.8226 cm^3
• Polarizability: 20.322632 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false