2-bromo-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 16185
• Molecular Formular: C8H12BrNO
• Molecular Mass: 218.09098
• Monoisotopic Mass: 217.01022601
• SMILES: C(=O)(N(CC=C)CC=C)CBr
• Canonical SMILES: BrCC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C8H12BrNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2
• InChIKey: LUQJYRFAMLETNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-bromo-N,N-bis(prop-2-en-1-yl)acetamide
• Synonyms: N,N-Diallyl-2-bromoacetamide

Database IDs

• CAS Number: 60277-03-4
• MDL Number: MFCD06800535
• PubChem SID: 160979492
• PubChem CID: 15193423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6024026
• LogD (pH = 7.4): 1.6024026
• Log P: 1.6024026
• Molar Refractivity: 50.3214 cm^3
• Polarizability: 18.914564 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false