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tiglicamide A structure
tiglicamide A structure

tiglicamide A

Iupac Name:2-[2-(chloromethyl)phenyl]acetonitrile
CAS No.:98590-71-7
Molecular Weight:165.62
1. Names and Identifiers
1.1 Name
tiglicamide A
1.2 CAS No.
98590-71-7
1.3 CID
11298159
1.4 Molecular Formula
C15H24BRNO2 (isomer)
1.5 Inchi
InChI=1S/C9H8ClN/c10-7-9-4-2-1-3-8(9)5-6-11/h1-4H,5,7H2
1.6 InChkey
JPOYHVLCLXDODG-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C(=C1)CC#N)CCl
1.8 Isomers Smiles
C1=CC=C(C(=C1)CC#N)CCl
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:165.62g/mol
  • Molecular Formula:C15H24BRNO2
  • Compound Is Canonicalized:True
  • Exact Mass:165.035
  • Monoisotopic Mass:165.035
  • Complexity:158
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:11
  • 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: AAADccByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADAOBGEAwAIAAAACQ BiBCAAACAAAgAAAIiAAAAogIoCKBERCAIAAggAAIiA8AgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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