BMRB

Biological Magnetic Resonance Data Bank


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

epsilon-caprolactam

Graphical representations:

epsilon-caprolactam image

Molecular Formula: C6 H11 N O

Natural Isotopic Abundance Mass: 113.15764

Mono-Isotopic Molecular Masses:

  • C12N14: 113.0840639804
  • C13N14: 119.1041930072
  • C12N15: 114.0810988736
  • C13N15: 120.1012279004

InCHi String: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

canonical and isomeric SMILES: C1CCC(=O)NCC1

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
azepan-2-one

PUBCHEM iupac CAS NAME
2-azepanone

PubChem Substance (SID):   85165167   588230   5611699
PubChem Compound (CID):   7768
KEGG: Compound ID   C06593
CAS Registry IDs:   105-60-2
PDB Chemical Component   ICC
Miscellaneous Databases and IDs:   Sigma-Aldrich W423501_ALDRICH   ChEBI CHEBI:28579   ChemIDplus CM3900000   NMRShiftDB 10009000   DTP/NCI 117393   EPA DSSTox 240   ZINC ZINC00394707   UM-BBD c0432   ChemDB 4088464   NIST Chemistry WebBook 676036907   MMCD cq_03768   MDL MFCD00006936

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.