2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide

• ChemBase ID: 35734
• Molecular Formular: C11H18BrNO
• Molecular Mass: 260.17072
• Monoisotopic Mass: 259.0571762
• SMILES: C(=O)(NCCC1=CCCCC1)C(Br)C
• Canonical SMILES: O=C(C(Br)C)NCCC1=CCCCC1
• InChI: InChI=1S/C11H18BrNO/c1-9(12)11(14)13-8-7-10-5-3-2-4-6-10/h5,9H,2-4,6-8H2,1H3,(H,13,14)
• InChIKey: ZMSWJQNUQIADHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• IUPAC Traditional name: 2-bromo-N-[2-(cyclohex-1-en-1-yl)ethyl]propanamide
• Synonyms: 2-Bromo-N-(2-cyclohex-1-en-1-ylethyl)propanamide

Database IDs

• MDL Number: MFCD12027374
• PubChem SID: 160999041
• PubChem CID: 25219788

CALCULATED PROPERTIES

• Acid pKa: 13.54331
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.56031
• LogD (pH = 7.4): 2.5603094
• Log P: 2.56031
• Molar Refractivity: 62.8662 cm^3
• Polarizability: 23.916912 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false