3-(2-bromoacetamido)-N-ethylbenzamide

• ChemBase ID: 32372
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C11H13BrN2O2/c1-2-13-11(16)8-4-3-5-9(6-8)14-10(15)7-12/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15)
• InChIKey: URCZGYAZYKQFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-ethylbenzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-ethylbenzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-ethylbenzamide

Database IDs

• MDL Number: MFCD12026648
• PubChem SID: 160995679
• PubChem CID: 46736693

CALCULATED PROPERTIES

• Acid pKa: 13.314747
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3649194
• LogD (pH = 7.4): 1.3649191
• Log P: 1.3649195
• Molar Refractivity: 67.3814 cm^3
• Polarizability: 24.522596 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false