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2-Hexanone, 5-chloro- structure
2-Hexanone, 5-chloro- structure

2-Hexanone, 5-chloro-

Iupac Name:N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyridine-4-carboxamide
CAS No.:1354825-58-3
Molecular Weight:401.46432
1. Names and Identifiers
1.1 Name
2-Hexanone, 5-chloro-
1.2 Synonyms

2-Chlor-hexanon-5 2-chlorohexan-5-one 2-hexanone,5-chloro 5-Chlor-hexan-2-on 5-Chlor-hexanon-(2) 5-Chloro-2-hexanon 5-chloro-hexan-2-one

1.3 CAS No.
1354825-58-3
1.4 CID
56602554
1.5 Molecular Formula
C18H16ClNO2S (isomer)
1.6 Inchi
InChI=1S/C22H23N7O/c1-14-4-6-15(7-5-14)18-17-19(23)26-13-27-20(17)29(28-18)22(2,3)12-25-21(30)16-8-10-24-11-9-16/h4-11,13H,12H2,1-3H3,(H,25,30)(H2,23,26,27)
1.7 InChkey
LEBSTCDZKUSVOY-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=CC=NC=C4
1.9 Isomers Smiles
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=CC=NC=C4
2. Computational chemical data
  • Molecular Weight:401.46432g/mol
  • Molecular Formula:C18H16ClNO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:401.19640838
  • Monoisotopic Mass:401.19640838
  • Complexity:586
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:112
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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