3-(2-bromopropanoyl)-3,4-dihydrospiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one

• ChemBase ID: 288335
• Molecular Formular: C16H18BrNO3
• Molecular Mass: 352.22302
• Monoisotopic Mass: 351.04700544
• SMILES: O=C1N(C(=O)C(Br)C)C2(CCCCC2)Oc2ccccc12
• Canonical SMILES: CC(C(=O)N1C(=O)c2ccccc2OC21CCCCC2)Br
• InChI: InChI=1S/C16H18BrNO3/c1-11(17)14(19)18-15(20)12-7-3-4-8-13(12)21-16(18)9-5-2-6-10-16/h3-4,7-8,11H,2,5-6,9-10H2,1H3
• InChIKey: APCHXTHKSJHPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromopropanoyl)-3,4-dihydrospiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
• IUPAC Traditional name: 3-(2-bromopropanoyl)spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
• Synonyms: 3-(2-Bromopropanoyl)spiro[benzo[e][1,3]oxazine-2,1'-cyclohexan]-4(3H)-one

Database IDs

• CAS Number: 158299-05-9
• PubChem SID: 180673866
• PubChem CID: 10338052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8408632
• LogD (pH = 7.4): 3.8408632
• Log P: 3.8408632
• Molar Refractivity: 82.7338 cm^3
• Polarizability: 31.787174 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%