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16576-32-2 | 1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-1-methyl-
CAS No: 16576-32-2 Catalog No: AG001WCP MDL No:
Product Description
Catalog Number:
AG001WCP
Chemical Name:
1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-1-methyl-
CAS Number:
16576-32-2
Molecular Formula:
C18H14N2O
Molecular Weight:
274.3166
IUPAC Name:
2-benzoyl-1-methylisoquinoline-1-carbonitrile
InChI:
InChI=1S/C18H14N2O/c1-18(13-19)16-10-6-5-7-14(16)11-12-20(18)17(21)15-8-3-2-4-9-15/h2-12H,1H3
InChI Key:
IJAOQGGVUPPNCL-UHFFFAOYSA-N
SMILES:
N#CC1(C)c2ccccc2C=CN1C(=O)c1ccccc1
NSC Number:
116645
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.323g/mol
Monoisotopic Mass:
274.111g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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