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81039-16-9 | 2-ISOQUINOLIN-1-YL-2-METHYLPROPIONITRILE
CAS No: 81039-16-9 Catalog No: AG00503A MDL No:
Product Description
Catalog Number:
AG00503A
Chemical Name:
2-ISOQUINOLIN-1-YL-2-METHYLPROPIONITRILE
CAS Number:
81039-16-9
Molecular Formula:
C13H12N2
Molecular Weight:
196.2478
IUPAC Name:
2-isoquinolin-1-yl-2-methylpropanenitrile
InChI:
InChI=1S/C13H12N2/c1-13(2,9-14)12-11-6-4-3-5-10(11)7-8-15-12/h3-8H,1-2H3
InChI Key:
DDRJUFMFKKZOEJ-UHFFFAOYSA-N
SMILES:
N#CC(c1nccc2c1cccc2)(C)C
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.253g/mol
Monoisotopic Mass:
196.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
36.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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