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56053-57-7 | 2,3,5,6,7,8-hexahydroisoquinoline-3,8-dione
CAS No: 56053-57-7 Catalog No: AG01C4IR MDL No:MFCD18431771
Product Description
Catalog Number:
AG01C4IR
Chemical Name:
2,3,5,6,7,8-hexahydroisoquinoline-3,8-dione
CAS Number:
56053-57-7
Molecular Formula:
C9H9NO2
Molecular Weight:
163.1733
MDL Number:
MFCD18431771
IUPAC Name:
2,5,6,7-tetrahydroisoquinoline-3,8-dione
InChI:
InChI=1S/C9H9NO2/c11-8-3-1-2-6-4-9(12)10-5-7(6)8/h4-5H,1-3H2,(H,10,12)
InChI Key:
NGYCSPHUDLPSJD-UHFFFAOYSA-N
SMILES:
O=C1CCCc2c1c[nH]c(=O)c2
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.063g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
163.176g/mol
Monoisotopic Mass:
163.063g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
46.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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