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139572-70-6 | 1H-Isoindole-1,3(2H)-dione, 4-bromo-2-butyl-
CAS No: 139572-70-6 Catalog No: AG001BAS MDL No:
Product Description
Catalog Number:
AG001BAS
Chemical Name:
1H-Isoindole-1,3(2H)-dione, 4-bromo-2-butyl-
CAS Number:
139572-70-6
Molecular Formula:
C12H12BrNO2
Molecular Weight:
282.1332
IUPAC Name:
4-bromo-2-butylisoindole-1,3-dione
InChI:
InChI=1S/C12H12BrNO2/c1-2-3-7-14-11(15)8-5-4-6-9(13)10(8)12(14)16/h4-6H,2-3,7H2,1H3
InChI Key:
HOWRJUPNTLXTQE-UHFFFAOYSA-N
SMILES:
CCCCN1C(=O)c2c(C1=O)c(Br)ccc2
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.005g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.137g/mol
Monoisotopic Mass:
281.005g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
37.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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