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647836-45-1 | 3-Quinolinebutanenitrile, 1,2-dihydro-2-oxo-
CAS No: 647836-45-1 Catalog No: AG00H70K MDL No:
Product Description
Catalog Number:
AG00H70K
Chemical Name:
3-Quinolinebutanenitrile, 1,2-dihydro-2-oxo-
CAS Number:
647836-45-1
Molecular Formula:
C13H12N2O
Molecular Weight:
212.2472
IUPAC Name:
4-(2-oxo-1H-quinolin-3-yl)butanenitrile
InChI:
InChI=1S/C13H12N2O/c14-8-4-3-6-11-9-10-5-1-2-7-12(10)15-13(11)16/h1-2,5,7,9H,3-4,6H2,(H,15,16)
InChI Key:
YLBGFWBWEMEDFX-UHFFFAOYSA-N
SMILES:
N#CCCCc1cc2ccccc2[nH]c1=O
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.095g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.252g/mol
Monoisotopic Mass:
212.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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