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 structure
 structure

Iupac Name:4-(4-bromoanilino)-3-nitro-1-phenylquinolin-2-one
CAS No.: 423750-92-9
Molecular Weight:436.25816
Modify Date.: 2011-11-01 10:46
1. Names and Identifiers
1.1 CAS No.
423750-92-9
1.2 CID
2878842
1.3 Molecular Formula
C15H24N2O2 (isomer)
1.4 Inchi
InChI=1S/C21H14BrN3O3/c22-14-10-12-15(13-11-14)23-19-17-8-4-5-9-18(17)24(16-6-2-1-3-7-16)21(26)20(19)25(27)28/h1-13,23H
1.5 InChkey
ANHZBTBXKBWUAE-UHFFFAOYSA-N
1.6 Canonical Smiles
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)[N+](=O)[O-])NC4=CC=C(C=C4)Br
1.7 Isomers Smiles
C1=CC=C(C=C1)N2C3=CC=CC=C3C(=C(C2=O)[N+](=O)[O-])NC4=CC=C(C=C4)Br
2. Properties
3.1 Refractive index
1.746
3. Computational chemical data
  • Molecular Weight: 436.25816g/mol
  • Molecular Formula: C15H24N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.6
  • Exact Mass: 435.02185
  • Monoisotopic Mass: 435.02185
  • Complexity: 633
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 78.2
  • Heavy Atom Count: 28
  • 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: AAADccB7MAAAEAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgBUAAABrAiBmAAwwIPQQACJAiVSUwCCAAAhAgQoiACAZOgIYGLA0ZGUIAhglADIy1cQgAAOAAAgAAACAAAAAEAAAAQAAAAAAAAAAA==