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110773-45-0 | 1(2H)-Isoquinolinone, 3-(1,3-benzodioxol-5-yl)-3,4-dihydro-2-methyl-
CAS No: 110773-45-0 Catalog No: AG007C7D MDL No:
Product Description
Catalog Number:
AG007C7D
Chemical Name:
1(2H)-Isoquinolinone, 3-(1,3-benzodioxol-5-yl)-3,4-dihydro-2-methyl-
CAS Number:
110773-45-0
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
IUPAC Name:
3-(1,3-benzodioxol-5-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
InChI:
InChI=1S/C17H15NO3/c1-18-14(8-11-4-2-3-5-13(11)17(18)19)12-6-7-15-16(9-12)21-10-20-15/h2-7,9,14H,8,10H2,1H3
InChI Key:
DGYIHCWNQKDYIR-UHFFFAOYSA-N
SMILES:
CN1C(Cc2c(C1=O)cccc2)c1ccc2c(c1)OCO2
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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