N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide

• ChemBase ID: 242626
• Molecular Formular: C11H12BrClN2O2
• Molecular Mass: 319.58218
• Monoisotopic Mass: 317.97706731
• SMILES: C(=O)(Nc1c(Br)cccc1)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccccc1Br)C
• InChI: InChI=1S/C11H12BrClN2O2/c1-15(11(17)6-13)7-10(16)14-9-5-3-2-4-8(9)12/h2-5H,6-7H2,1H3,(H,14,16)
• InChIKey: KGOAKHKFHXKAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-{[(2-bromophenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• Synonyms: N-{2-[(2-bromophenyl)amino]-2-oxoethyl}-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD06371770
• PubChem SID: 164298536
• PubChem CID: 2459118

CALCULATED PROPERTIES

• Acid pKa: 12.40364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6354454
• LogD (pH = 7.4): 1.6354413
• Log P: 1.6354455
• Molar Refractivity: 70.9972 cm^3
• Polarizability: 26.742193 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%