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89246-73-1 | 3(2H)-Isoquinolinone, 5,6,7,8-tetrahydro-4-(1-iminoethyl)-1-methoxy-
CAS No: 89246-73-1 Catalog No: AG0042IM MDL No:
Product Description
Catalog Number:
AG0042IM
Chemical Name:
3(2H)-Isoquinolinone, 5,6,7,8-tetrahydro-4-(1-iminoethyl)-1-methoxy-
CAS Number:
89246-73-1
Molecular Formula:
C12H16N2O2
Molecular Weight:
220.2676
IUPAC Name:
4-ethanimidoyl-1-methoxy-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
InChI:
InChI=1S/C12H16N2O2/c1-7(13)10-8-5-3-4-6-9(8)12(16-2)14-11(10)15/h13H,3-6H2,1-2H3,(H,14,15)
InChI Key:
PPJVIWHRFIGRAI-UHFFFAOYSA-N
SMILES:
COc1[nH]c(=O)c(c2c1CCCC2)C(=N)C
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
220.272g/mol
Monoisotopic Mass:
220.121g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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