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Home> Hot Product Listed 1   > 1H-Pyrrole,1-(1-cyclohexen-1-yl)-2,5-dihydro-
349406-06-0 structure

1H-Pyrrole,1-(1-cyclohexen-1-yl)-2,5-dihydro-

Iupac Name:2-chloro-5-nitro-N-(2-nitrophenyl)benzamide
CAS No.:349406-06-0
Molecular Weight:321.673
Molecular Formula:C12H16O4 (isomer)
Names and Identifiers
Synonyms

1-(cyclohex-1-en-1-yl)-2,5-dihydro-1h-pyrrole 1-(cyclohex-1-en-1-yl)-2,5-dihydropyrrole 1-(Cyclohex-1-enyl)-2,5-dihydro-1H-pyrrole 1h-pyrrole, 1-(1-cyclohexen-1-yl)-2,5-dihydro- (9ci) AK459906 AKOS027414401 HE081130

Inchi
InChI=1S/C13H8ClN3O5/c14-10-6-5-8(16(19)20)7-9(10)13(18)15-11-3-1-2-4-12(11)17(21)22/h1-7H,(H,15,18)
InChkey
RGTDUFUFNBSWRG-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl)[N+](=O)[O-]
Computational chemical data
  • Molecular Weight:321.673g/mol
  • Molecular Formula:C12H16O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.3
  • Exact Mass:321.015
  • Monoisotopic Mass:321.015
  • Complexity:450
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:121A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIUAAAADAqBmCAwwILQQACJ AiVSUwCCAAAlBwAoiAEAdsoIYDLBl5GUIQhglIDIzYcciACOAABAQAABACAAAICAAAIAQAAAAAAA AA==
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