5-bromo-1-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 290896
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: O=c1ccc(Br)cn1C(C)C
• Canonical SMILES: CC(n1cc(Br)ccc1=O)C
• InChI: InChI=1S/C8H10BrNO/c1-6(2)10-5-7(9)3-4-8(10)11/h3-6H,1-2H3
• InChIKey: ULPBSLPRYWCIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-bromo-1-isopropylpyridin-2-one
• Synonyms: 5-Bromo-1-isopropylpyridin-2(1H)-one

Database IDs

• CAS Number: 851087-08-6
• PubChem SID: 180676427
• PubChem CID: 46738820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6872253
• LogD (pH = 7.4): 1.6872253
• Log P: 1.6872253
• Molar Refractivity: 49.6436 cm^3
• Polarizability: 18.23364 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%