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863890-93-1 | 1,3-Dioxolo[4,5-g]isoquinoline-5,8-dione, 7-methyl-
CAS No: 863890-93-1 Catalog No: AG004R7D MDL No:
Product Description
Catalog Number:
AG004R7D
Chemical Name:
1,3-Dioxolo[4,5-g]isoquinoline-5,8-dione, 7-methyl-
CAS Number:
863890-93-1
Molecular Formula:
C11H7NO4
Molecular Weight:
217.1776
IUPAC Name:
7-methyl-[1,3]dioxolo[4,5-g]isoquinoline-5,8-dione
InChI:
InChI=1S/C11H7NO4/c1-5-10(13)6-2-8-9(16-4-15-8)3-7(6)11(14)12-5/h2-3H,4H2,1H3
InChI Key:
JXXSCFBCGALVQL-UHFFFAOYSA-N
SMILES:
O=C1C(=NC(=O)c2c1cc1OCOc1c2)C
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.038g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.18g/mol
Monoisotopic Mass:
217.038g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
Literature
| Title | Journal |
|---|---|
| Determination of synthesis route of 1-(3,4-methylenedioxyphenyl)-2-propanone (MDP-2-P) based on impurity profiles of MDMA. | Forensic science international 20050510 |
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