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91092-92-1 | 3-CARBOMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1,4-DIONE
CAS No: 91092-92-1 Catalog No: AG006R1N MDL No:
Product Description
Catalog Number:
AG006R1N
Chemical Name:
3-CARBOMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1,4-DIONE
CAS Number:
91092-92-1
Molecular Formula:
C11H9NO4
Molecular Weight:
219.1935
IUPAC Name:
methyl 1,4-dioxo-2,3-dihydroisoquinoline-3-carboxylate
InChI:
InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,8H,1H3,(H,12,14)
InChI Key:
FQCQGFASLAKUTO-UHFFFAOYSA-N
SMILES:
COC(=O)C1NC(=O)c2c(C1=O)cccc2
Properties
Complexity:
339
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.053g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
219.196g/mol
Monoisotopic Mass:
219.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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