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158299-05-9 | Spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one, 3-(2-bromo-1-oxopropyl)-
CAS No: 158299-05-9 Catalog No: AG001Q36 MDL No:MFCD08458252
Product Description
Catalog Number:
AG001Q36
Chemical Name:
Spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one, 3-(2-bromo-1-oxopropyl)-
CAS Number:
158299-05-9
Molecular Formula:
C16H18BrNO3
Molecular Weight:
352.2230
MDL Number:
MFCD08458252
IUPAC Name:
3-(2-bromopropanoyl)spiro[1,3-benzoxazine-2,1'-cyclohexane]-4-one
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
InChI Key:
APCHXTHKSJHPPE-UHFFFAOYSA-N
SMILES:
CC(C(=O)N1C(=O)c2ccccc2OC21CCCCC2)Br
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
351.047g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
352.228g/mol
Monoisotopic Mass:
351.047g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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