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1,3,5-Trimethyl-2-(1-octyn-1-yl)benzene structure
1,3,5-Trimethyl-2-(1-octyn-1-yl)benzene structure

1,3,5-Trimethyl-2-(1-octyn-1-yl)benzene

Iupac Name:N-cyclohexyl-N'-(4-nitrophenyl)ethane-1,2-diamine
CAS No.:1820683-89-3
1. Names and Identifiers
1.1 Name
1,3,5-Trimethyl-2-(1-octyn-1-yl)benzene
1.2 Synonyms

2-(Oct-1-ynyl)-mesitylene Benzene, 1,3,5-trimethyl-2-(1-octyn-1-yl)-

1.3 CAS No.
1820683-89-3
1.4 CID
99973098
1.5 Molecular Formula
C13H9Cl2NO (isomer)
1.6 Inchi
InChI=1S/C14H21N3O2/c18-17(19)14-8-6-13(7-9-14)16-11-10-15-12-4-2-1-3-5-12/h6-9,12,15-16H,1-5,10-11H2
1.7 InChkey
WJXJONRIOYVDBH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CCC(CC1)NCCNC2=CC=C(C=C2)[N+](=O)[O-]
1.9 Isomers Smiles
C1CCC(CC1)NCCNC2=CC=C(C=C2)[N+](=O)[O-]
2. Computational chemical data
  • Molecular Weight:g/mol
  • Molecular Formula:C13H9Cl2NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:263.16337692
  • Monoisotopic Mass:263.16337692
  • Complexity:266
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:69.9
  • Heavy Atom Count:19
  • 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