2-bromo-N-cyclopentylbutanamide

• ChemBase ID: 35557
• Molecular Formular: C9H16BrNO
• Molecular Mass: 234.13344
• Monoisotopic Mass: 233.04152614
• SMILES: C(=O)(NC1CCCC1)C(Br)CC
• Canonical SMILES: CCC(C(=O)NC1CCCC1)Br
• InChI: InChI=1S/C9H16BrNO/c1-2-8(10)9(12)11-7-5-3-4-6-7/h7-8H,2-6H2,1H3,(H,11,12)
• InChIKey: WBRJZNYXASAEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclopentylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclopentylbutanamide
• Synonyms: 2-Bromo-N-cyclopentylbutanamide

Database IDs

• CAS Number: 905811-01-0
• MDL Number: MFCD03030361
• PubChem SID: 160998864
• PubChem CID: 16481146

CALCULATED PROPERTIES

• Acid pKa: 13.324303
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3622153
• LogD (pH = 7.4): 2.3622148
• Log P: 2.3622153
• Molar Refractivity: 52.5304 cm^3
• Polarizability: 20.537476 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false