N-[5-(2-bromoacetamido)-2-methylphenyl]cyclopropanecarboxamide

• ChemBase ID: 32425
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1C)C1CC1
• Canonical SMILES: BrCC(=O)Nc1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C13H15BrN2O2/c1-8-2-5-10(15-12(17)7-14)6-11(8)16-13(18)9-3-4-9/h2,5-6,9H,3-4,7H2,1H3,(H,15,17)(H,16,18)
• InChIKey: DOSHNDOCAFJQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-bromoacetamido)-2-methylphenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[5-(2-bromoacetamido)-2-methylphenyl]cyclopropanecarboxamide
• Synonyms: N-{5-[(2-Bromoacetyl)amino]-2-methylphenyl}cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD12026695
• PubChem SID: 160995732
• PubChem CID: 46736736

CALCULATED PROPERTIES

• Acid pKa: 13.509152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4647233
• LogD (pH = 7.4): 2.4647229
• Log P: 2.4647233
• Molar Refractivity: 75.9611 cm^3
• Polarizability: 27.568764 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