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76177-31-6 | 1-Isoquinolinecarbonitrile, 5,8-bis(acetyloxy)-7-methoxy-6-methyl-
CAS No: 76177-31-6 Catalog No: AG005RO3 MDL No:
Product Description
Catalog Number:
AG005RO3
Chemical Name:
1-Isoquinolinecarbonitrile, 5,8-bis(acetyloxy)-7-methoxy-6-methyl-
CAS Number:
76177-31-6
Molecular Formula:
C16H14N2O5
Molecular Weight:
314.2928
IUPAC Name:
(8-acetyloxy-1-cyano-7-methoxy-6-methylisoquinolin-5-yl) acetate
InChI:
InChI=1S/C16H14N2O5/c1-8-14(22-9(2)19)11-5-6-18-12(7-17)13(11)16(15(8)21-4)23-10(3)20/h5-6H,1-4H3
InChI Key:
RXXBVQMOCKZLSV-UHFFFAOYSA-N
SMILES:
N#Cc1nccc2c1c(OC(=O)C)c(OC)c(c2OC(=O)C)C
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.09g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.297g/mol
Monoisotopic Mass:
314.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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