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86433-72-9 | 1-CYANO-7-METHOXY-6-METHYL-5,8-DIHYDROISOQUINOLINE-5,8-DIONE
CAS No: 86433-72-9 Catalog No: AG004N0L MDL No:
Product Description
Catalog Number:
AG004N0L
Chemical Name:
1-CYANO-7-METHOXY-6-METHYL-5,8-DIHYDROISOQUINOLINE-5,8-DIONE
CAS Number:
86433-72-9
Molecular Formula:
C12H8N2O3
Molecular Weight:
228.2035
IUPAC Name:
7-methoxy-6-methyl-5,8-dioxoisoquinoline-1-carbonitrile
InChI:
InChI=1S/C12H8N2O3/c1-6-10(15)7-3-4-14-8(5-13)9(7)11(16)12(6)17-2/h3-4H,1-2H3
InChI Key:
ADTCOIHDNNOMEN-UHFFFAOYSA-N
SMILES:
COC1=C(C)C(=O)c2c(C1=O)c(C#N)ncc2
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.053g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.207g/mol
Monoisotopic Mass:
228.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
Literature
| Title | Journal |
|---|---|
| Comparative study on biological activities of heterocyclic quinones and streptonigrin. | The Journal of antibiotics 19870501 |
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