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128767-22-6 | 4-Isoquinolinecarbonitrile, 5-[(dimethylamino)methylene]-2,3,5,6,7,8-hexahydro-3-oxo-
CAS No: 128767-22-6 Catalog No: AG000YDX MDL No:
Product Description
Catalog Number:
AG000YDX
Chemical Name:
4-Isoquinolinecarbonitrile, 5-[(dimethylamino)methylene]-2,3,5,6,7,8-hexahydro-3-oxo-
CAS Number:
128767-22-6
Molecular Formula:
C13H15N3O
Molecular Weight:
229.2777
IUPAC Name:
5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
InChI:
InChI=1S/C13H15N3O/c1-16(2)8-10-5-3-4-9-7-15-13(17)11(6-14)12(9)10/h7-8H,3-5H2,1-2H3,(H,15,17)
InChI Key:
UIVGLQPOHJDDIF-UHFFFAOYSA-N
SMILES:
N#Cc1c(=O)[nH]cc2c1C(=CN(C)C)CCC2
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.122g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
229.283g/mol
Monoisotopic Mass:
229.122g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
56.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.2
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