BMRB

Biological Magnetic Resonance Data Bank


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

5-Acetylamido-2-chloroaniline

5-Acetylamido-2-chloroaniline bmse000143 - Data bmst000164 - Theory

5-Acetylamido-2-chloroaniline synonyms

N-(3-Amino-4-chlorophenyl)acetamide

Wikipedia:

Graphical representations:

5-Acetylamido-2-chloroaniline image

View large 3D structure

Molecular Formula: C8 H9 N2 O Cl

Natural Isotopic Abundance Mass: 184.6228600000

Mono-Isotopic Molecular Masses:

  • C12N14: 184.040340631
  • C13N14: 192.067179334
  • C12N15: 186.034410418
  • C13N15: 194.0612491202

InChI String: InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)

isomeric and canonical SMILES: CC(=O)NC1=CC(=C(C=C1)Cl)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
N-(3-amino-4-chloro-phenyl)acetamide

IUPAC systematic
N-(3-amino-4-chloro-phenyl)ethanamide

PubChem Substance (SID):   85164972   681431
PubChem Compound (CID):   103996
KEGG: Compound ID   n/a
CAS Registry IDs:   51867-83-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 257-485-9

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, https://www.nature.com/articles/sdata201773