Biological Magnetic Resonance Data Bank

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


Graphical representations:

4-Aminoantipyrine image

View large 3D structure

Molecular Formula: C11 H13 N3 O

Natural Isotopic Abundance Mass: 203.2404200000

Mono-Isotopic Molecular Masses:

  • C12N14: 203.105862055
  • C13N14: 214.142765271
  • C12N15: 206.096966735
  • C13N15: 217.1338699504

InChI String: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

isomeric and canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164976   149712
PubChem Compound (CID):   2151
KEGG: Compound ID   n/a
CAS Registry IDs:   83-07-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   NSC 60242   Beilstein Handbook Reference 5-25-14-00096   EINECS 201-452-3   CCRIS 2906

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,