BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

4-(3-aminopropyl)-1,4-benzoxazin-3-one

4-(3-aminopropyl)-1,4-benzoxazin-3-one bmse012395 - Data

4-(3-aminopropyl)-1,4-benzoxazin-3-one synonyms

Wikipedia:

Graphical representations:

4-(3-aminopropyl)-1,4-benzoxazin-3-one

View large 3D structure

Molecular Formula: C11H14N2O2

Natural Isotopic Abundance Mass: 206.24105999999998

Mono-Isotopic Molecular Masses:

  • C12N14: 206.105527698
  • C13N14: 217.14243091600005
  • C12N15: 208.09959748400001
  • C13N15: 219.13650070200006

InChI string: InChI=1S/C11H14N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,6-8,12H2

IUPAC: b'4-(3-aminopropyl)-1,4-benzoxazin-3-one'

EU-OPENSCREEN: EOS103147

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)